Table 1
Ground-state spectroscopic constants of methoxyamine.
| SPFIT | XIAM | ERHAM | ||||
|
|
||||||
| A species a | E species a | A + E b | A + E c | Fong et al. (1974) | Ab initio d | |
|
|
||||||
| A/MHz | 42 487.2256 (67)e | 42 485.5971 (51) | 42 486.1426 (34) | 42 486.1402 (30) | 42 488 (150) | 42 457 |
| B/MHz | 10 049.6972 (13) | 10 049.6652 (11) | 10 051.6212 (33) | 10 049.67650 (39) | 10 049.59 (3) | 10 137 |
| C/MHz | 8962.8910 (14) | 8962.8895 (12) | 8960.9454 (33) | 8962.89087 (32) | 8962.85 (3) | 9038 |
| DJ/kHz | 9.7862 (55) | 9.7854 (48) | 9.7862 (25) | 9.78791 (72) | ... | 9.72 |
| DJK/kHz | 3.575 (20) | 1.967 (17) | 2.492 (10) | 2.4821 (46) | ... | 2.66 |
| DK/kHz | 471.46 (38) | 443.32 (29) | 452.94 (18) | 452.89 (14) | ... | 443.97 |
| d1/kHz | −1.5834 (15) | −1.5876 (11) | −1.59121 (76) | −1.58560 (41) | ... | −1.57 |
| d2/kHz | 0.33027 (33) | 0.33762 (29) | 0.33992 (19) | 0.33504 (12) | ... | 0.34 |
| HJ/Hz | 0.0200 (78) | 0.0168 (67) | 0.0178 (40) | 0.02053 (69) | ... | ... |
| HJK/Hz | −0.163 (35) | −0.132 (26) | −0.155 (17) | −0.1751 (35) | ... | ... |
| HKJ/Hz | 1.88 (88) | −17.77 (70) | −11.23 (43) | −11.001 (27) | ... | ... |
| HK/Hz | 124.4 (92) | −19.9 (73) | 32.1(44) | 29.4 (23) | ... | ... |
| h1/Hz | 0.0030 (15) | 0.0091 (11) | 0.00622 (74) | 0.00572 (35) | ... | ... |
| h2/Hz | −0.0039 (11) | −0.00786 (87) | −0.00625 (55) | −0.00571(15) | ... | ... |
| h3/Hz | −0.00153 (33) | −0.00181 (26) | −0.00191 (17) | −0.001988 (34) | ... | ... |
| Da/MHz | ... | −4.074 (35) | ... | ... | ... | ... |
 /MHz |
... | 0.001595 (56) | ... | ... | ... | ... |
 /MHz |
... | 0.1711 (27) | ... | ... | ... | ... |
 /MHz |
... | −0.002096 (61) | ... | ... | ... | ... |
| ρ/Unitless | ... | ... | 0.23864 (19) | 0.23869 (15) | ... | 0.23 |
| β/° | ... | ... | 8.256 (13) | 8.322 (12) | ... | 9.5 |
| ε1/MHz | ... | ... | ... | −4.7796 (53) | ... | ... |
| V3/cm-1 | ... | ... | 855.66 (52) | ... | 873 (15)f | ... |
| σfitg kHz | 49 | 35 | 33 | 46 | ... | ... |
| N h | 119 | 108 | 227 | 434 | 4 | ... |
Notes.
These constants are contaminated by contribution of the internal rotation. Unperturbed values that can be compared with those from the global A + E fits or from ab initio calculations can be obtained, for example, using the approximate expression (XA + 2XE)/3 (Gordy & Cook 1984), where X substitutes the rotational and centrifugal distortion constants.
Additionally derived internal rotation parameters: angles between the internal rotation axis i and the principal axis ∠(i,a) = 31.522 (42)°, ∠(i,b) = 58.478 (42)°, ∠(i,c) = 90° (fixed value), moment of inertia of the methyl top Iα = 3.2956 (40) uÅ2.
Additionally derived internal rotation parameters: torsional energy difference ΔEE−A = 14.339 (16) MHz, ∠(i,a) = 31.735 (38)°, ∠(i,b) = 58.265 (38)°, ∠(i,c) = 90° (fixed value), Iα = 3.3032 (18) uÅ2, reduced rotational constant F = 6.5347 (27) cm-1.
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