Table A.1.

Spectroscopic parameters(a) of the vibrationally excited state υ12 = 1 of CH3C(O)CH3.

Parameter υ12 = 1 Parameter υ12 = 1
ρ 0.0624819 (165) [MKJ]10/μHz 331.8 (233)
β 25.6443 (66) J]10/Hz 2.243 (37)
A/MHz 10177.0066 (33) [LJJK]10/mHz 3.586 (267)
B/MHz 8502.97353 (212) [MJK]10/μHz −66.7 (42)
C/MHz 4910.34514 (154) [LJ]10/μHz −234.4 (216)
ΔJ/kHz 4.9566 (102) [B021]10/kHz 9.27 (39)
ΔJK/kHz 0.460 (41) [(B − C)/4]10/kHz −463.5 (63)
ΔK/kHz 1.631 (91) [B012]10/kHz −142.82 (203)
δJ/kHz 2.0942 (54) [δK]10/kHz −2.328 (54)
δK/kHz 0.6937 (212) [mK]10/μHz 43.45 (181)
ΦJ/mHz 120.5 (246) [ϕJK]10/Hz 1.580 (108)
ΦJK//Hz 14.530 (198) [ϕJ]10/mHz 521.4 (97)
ΦKJ//Hz −24.27 (55) [lJK]10/mHz −2.926 (139)
ΦK//Hz −14.68 (70) [mJJK]10/μHz −2.075 (122)
ϕJ/mHz 72.8 (127) [d2]10/Hz −186.6 (57)
ϕJK/Hz 6.922 (102) [B024]10/Hz 2.807 (165)
ϕK/mHz −868.0 (146) [B064]10/μHz −124.6(61)
ϵ1 − 1/MHz 100.977 (60) [h2]10/Hz −1.1388 (191)
ϵ10/GHz 5.61430 (201) [B224]10/mHz −2.073 (149)
ϵ11/MHz 67.223 (61) [B244]10/μHz 34.34 (209)
ϵ20/MHz 19.329 (108) [l2]10/μHz 133.3 (117)
LK/mHz 16.34 (114) [h3]10/mHz −506.7 (95)
LJJK/mHz −2.486 (91) [B046]10/μHz 16.92 (68)
lJK/mHz −1.534 (58) [B226]10/μHz 2.129 (122)
/kHz −885.7 (160) [A − (B + C)/2]11/kHz −209.2 (49)
/MHz −4.156 (78) K]11/kHz 6.362 (61)
[A − (B + C)/2]1 − 1/kHz 26.08 (141) K]11/Hz −17.702 (210)
K]1 − 1/kHz 1.1225 (199) [(B + C)/2]11/kHz 24.29 (131)
K]1 − 1/Hz −1.380 (59) JK]11/kHz −1.3051 (251)
[(B + C)/2]1 − 1/kHz −38.80 (89) J]11/Hz −202.7 (80)
JK]1 − 1/kHz −1.2087 (213) J]11/mHz 441.0 (164)
J]1 − 1/Hz 182.4 (54) [LJJK]11/mHz 4.529 (170)
JK]1 − 1/Hz 3.210 (65) [LJ]11/μHz −436.0 (35)
J]1 − 1/Hz −1.6468 (297) [(B − C)/4]11/kHz −32.49 (40)
[LJJK]1 − 1/mHz −1.899 (109) [δK]11/kHz 21.08 (30)
[LJ]1 − 1/mHz 1.487 (63) [ϕK]11/Hz −70.98 (111)
[δK]1 − 1/Hz 426.7 (81) [lK]11/mHz 68.39 (156)
[ϕK]1 − 1/Hz −1.497 (115) [δJ]11/Hz −86.9 (40)
[δJ]1 − 1/Hz 84.56 (261) [ϕJK]11/Hz 2.931 (95)
[ϕJ]1 − 1/mHz −541.3 (116) [ϕJ]11/mHz 266.7 (91)
[lJK]1 − 1/μHz −491.6 (293) [lJ]11/μHz −191.0 (215)
[lJ]1 − 1/μHz 631.4 (227) [B024]11/Hz 3.543 (98)
[B024]1 − 1/mHz −879.4 (244) [B224]11/mHz −2.40 (32)
[B044]1 − 1 /μHz −673.0 (47) [B026]11/mHz −5.68 (38)
[h2]1 − 1/mHz 641.6 (113) [l3]11/μHz 149.2 (212)
[l2]1 − 1/μHz −566.7 (299) [l4]11/μHz 177.0 (150)
[h3]1 − 1/mHz 356.5 (56) [A − (B + C)/2]20/kHz 285.8 (48)
[l3]1 − 1/μHz −615.8 (249) K]20/kHz −1.339 (59)
[l4]1 − 1/μHz −160.3 (59) K]20/Hz −1.901 (133)
/MHz −25.80 (45) [(B + C)/2]20/kHz −205.0 (43)
/kHz 44.06 (61) JK]20/kHz 2.824 (88)
[A − (B + C)/2]10/MHz −1.9353 (232) KJ]20/Hz 2.226 (101)
K]10/kHz −4.351 (84) J]20/kHz −1.251 (32)
K]10/Hz −1.13 (38) [(B − C)/4]20/kHz 507.8 (70)
[MK]10/μHz 250.2 (207) [δK]20/Hz 251.0 (32)
[B100]10/MHz 137.0 (40) [δJ]20/Hz −46.42 (224)
[(B + C)/2]10/kHz 373.4 (57) [ϕJK]20/mHz 597.0 (264)
JK]10/kHz 4.526 (87) [ϕJ]20/mHz −239.0 (113)
KJ]10/Hz 6.77 (63) [d2]20/Hz 761.2 (193)
[MKKJ]10/μHz −518.0 (39) [h3]20/mHz 197.2 (76)
JK]10/Hz −8.38 (34)

No. of transitions fit 1621
No. of lines fit 1298
Standard deviation (b) 1.36

Notes.

(a)

Numbers in parentheses are one standard deviation in units of the least significant figures.

(b)

Weighted unitless value for the entire fit.

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