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Table 4
Spectroscopic parameters of triple 13C isotopologue 13CHCH
CN of ethyl cyanide compared to normal species CH3CH2CN and calculated values.
Parameter | CH3CH2CNa | 13CH![]() ![]() |
Parameter | CH3CH2CNc | 13CH![]() ![]() |
||
(MHz) | A-Reduction | A-Reduction | (MHz) | S-Reduction | S-Reduction | ||
|
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A | 27 663.68306 (49) | 26 689.76996(20) | A | 27 663.68206 (52) | 26 689.77054(19) | ||
B | 4714.213344 (76) | 4558.825014(37) | B | 4714.187784 (80) | 4558.801153(37) | ||
C | 4235.059644 (71) | 4086.837093(34) | C | 4235.085063 (74) | 4086.860712(34) | ||
ΔK/ 103 | 548.1249 (29) | 529.2239(12) | ΔK/ 103 | 547.7770 (29) | 528.9146(12) | ||
ΔJK/ 103 | −47.65818(37) | −46.03111(16) | ΔJK/ 103 | −47.26453(43) | −45.65681(16) | ||
ΔJ/ 103 | 3.073531 (34) | 2.881015(16) | ΔJ/ 103 | 3.008009 (37) | 2.818576(16) | ||
δJ/ 103 | 0.6859957 (97) | 0.6528276(71) | d1/ 103 | −0.685888 (10) | −0.6527335(71) | ||
δK/ 103 | 12.7394 (14) | 11.87496(71) | d2/ 103 | −0.0327755 (35) | −0.0312208(18) | ||
ΦJ/106 | 0.0103841 (66) | 0.0093548(37) | ΦJ/106 | 0.0093563 (74) | 0.0084246(36) | ||
ΦJK/106 | −0.02512 (39) | −0.03070(19) | ΦJK/106 | −0.11860 (14) | −0.114088(51) | ||
ΦKJ/106 | −1.9066 (15) | −1.83630(86) | ΦKJ/106 | −1.58325 (89) | −1.54415(43) | ||
ΦK/106 | 31.6135 (98) | 30.3780(39) | ΦK/106 | 31.3192 (97) | 30.1772(38) | ||
φJ/106 | 0.0039703 (28) | 0.0036282(20) | h1/ 106 | 0.0039036 (30) | 0.0035668(20) | ||
φJK/106 | 0.10144 (37) | 0.08599(19) | h2/ 106 | 0.00051409(97) | 0.00046290(49) | ||
φK/ 106 | 6.501 (26) | 5.590(13) | h3/ 106 | 0.00006318(29) | 0.00005988(16) | ||
LJ/1012 | −0.05217 (55) | −0.04413(34) | LJ/1012 | −0.04237 (63) | −0.03588(34) | ||
LJJK/1012 | −0.814 (25) | −0.286(15) | LJJK/1012 | 0.522 (19) | 0.5287(61) | ||
LJK/109 | −0.1202 (10) | −0.00859(10) | LJK/109 | −0.00657 (16) | −0.004750(81) | ||
LKKJ/109 | 0.3986 (30) | 0.09649(59) | LKKJ/109 | 0.08327 (65) | 0.07915(51) | ||
LK/109 | −2.383 (14) | −1.9356(41) | LK/109 | −2.105 (14) | −1.9329(41) | ||
lJ/1012 | −0.02306 (30) | −0.02003(21) | l1/ 1012 | −0.02135 (32) | −0.01868(21) | ||
lJK/1012 | −0.683 (24) | −0.274(11) | l2/ 1012 | −0.004351 (62) | −0.003585(29) | ||
lKJ/109 | −0.0441 (17) | −0.0114(10) | l3/ 1012 | −0.001170 (23) | −0.001014(13) | ||
lK/109 | −4.378 (39) | 0 | l4/ 1012 | −0.0001380 (86) | −0.0001016(42) | ||
PJ/1018 | 0.264 (19) | 0.220(11) | PJ/1018 | 0.207 (20) | 0.162(11) | ||
PJJK/1018 | 0 | 0 | PJJK/1018 | −5.12 (90) | −4.33(27) | ||
PJK/1015 | 0.925 (11) | 1.142(37) | PJK/1015 | 0.1483 (79) | 0.0672(35) | ||
PKJ/1015 | 0 | 1.911(44) | PKJ/1015 | −1.707 (92) | −1.920(42) | ||
PKKJ/1012 | 0 | −6.33(30) | PKKJ/1012 | 4.26(24) | |||
PK/1012 | 0.1424 (70) | 0 | PK/1012 | 0.1132 (69) | 0.0 | ||
pJ/1018 | 0.114 (11) | 0.1050(79) | p1/ 1018 | 0.083 (11) | 0.0809(80) | ||
pK/1012 | −0.0883 (37) | 0 | pK/1012 | −0.0883 (37) | 0 | ||
|
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Nlines b | 5798 | 4001 | 4001 | ||||
σc(kHz) | 79.757 | 28.911 | 81.371 | 28.242 | |||
σweighted d | 0.985890 | 0.699187 | 1.001450 | 0.686536 |
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