Table 1
Spectroscopic constants determined for the three assigned tunnelling doublets in glycinamide.
| Ground state | v27 = 1 | v26 = 1 | ||||
|---|---|---|---|---|---|---|
| Parameter | 0+ | 0− | 1+ | 1− | 0+ | 0− |
| A (a)/MHz | 9631.65562(72)(b) | 9609.18503(85) | 9592.9536(13) | 9560.8227(15) | 9561.1846(27) | 9616.0695(33) |
| B/MHz | 3986.80416(25) | 3992.03664(20) | 3984.61628(30) | 3992.78766(28) | 3991.12576(35) | 3978.65176(43) |
| C/MHz | 2925.57754(23) | 2931.88720(21) | 2930.85963(37) | 2939.30567(39) | 2937.87100(20) | 2921.79555(51) |
| ΔJ/kHz | 0.82062(13) | 0.79899(14) | 0.75262(19) | 0.81389(20) | 0.80404(11) | 0.74937(27) |
| ΔJK/kHz | 3.13182(86) | 3.42634(91) | 4.338(12) | 3.307(12) | 4.1747(17) | 6.2857(24) |
| ΔK/kHz | 4.5931(23) | 4.0563(26) | 2.635(13) | 4.562(16) | 4.890(16) | 0.222(14) |
| δJ/kHz | 0.182640(96) | 0.186058(37) | 0.185750(58) | 0.177310(54) | 0.163415(58) | 0.190534(89) |
| δK/kHz | 2.65419(92) | 1.99562(87) | 3.0722(53) | 1.2000(50) | 2.8152(11) | 0.2459(43) |
| ΦJ/Hz | 0.000185(37) | 0.000505(39) | 0.000407(43) | 0.000244(46) | [0.] | 0.001143(64) |
| ΦJK/Hz | –0.05630(39) | 0.01800(100) | –0.1036(42) | 0.0869(42) | 0.0225(15) | –0.0342(35) |
| ΦKJ/Hz | –0.0226(27) | –0.0409(33) | 0.0534(81) | –0.2674(82) | -0.4170(57) | -0.830(12) |
| ΦK/Hz | 0.0591(28) | [0.] | 0.0765(81) | 0.082(14) | 0.339(26) | 0.602(22) |
| ϕJ/Hz | –0.000308(27) | [0.] | [0.] | [0.] | [0.] | [0.] |
| ϕJK/Hz | [0.] | [0.] | [0.] | [0.] | [0.] | 0.0196(16) |
| ϕK/Hz | [0.] | –0.1395(70) | –0.055(11) | 0.076(10) | 0.181(11) | –0.318(27) |
| ΔE/MHz | 287355.66(10) | 982174.88(42) | 304943.46(32) | |||
| ΔE/cm−1 | 9.585186(3) | 32.761828(14) | 10.171818(11) | |||
| Fbc/MHz | 4.2369(31) | 11.573(17) | 1.1549(28) | |||
 /kHz |
0.3060(12) | 0.3553(75) | –0.07722(63) | |||
 /kHz |
0.457(31) | [0.] | 2.692(21) | |||
 /Hz |
0.01487(28) | [0.] | [0.] | |||
 /Hz |
0.1352(90) | [0.] | [0.] | |||
 /Hz |
–0.339(69) | [0.] | [0.] | |||
| Fca/MHz | 52.87384(66) | 35.424(84) | 3.4185(65) | |||
 /kHz |
–0.40174(78) | -1.309(25) | –0.2358(71) | |||
 /kHz |
2.8898(46) | 4.460(44) | 2.183(34) | |||
 /Hz |
–0.00668(17) | –0.0416(22) | –0.0114(19) | |||
 /Hz |
–0.0450(22) | 0.2102(99) | 0.1119(75) | |||
 /Hz |
0.2775(79) | [0.] | –0.222(31) | |||
| Nlines (c) | 1237 | 873 | 714 | |||
| σfit (d)/kHz | 43.76 | 44.32 | 50.31 | |||
| σrms (e) | 0.8865 | 0.8863 | 1.0056 | |||
Notes. (a)A, B, and C are rotational constants, ΔJ, ..., ϕK are centrifugal distortion constants in Watson’s A-reduced asymmetric rotor Hamiltonian, ΔE is the fitted energy difference between the two levels of the tunnelling doublet, Fbc and Fca are leading substate coupling terms in the RAS Hamiltonian, and the related superscripted versions are parameters in their empirical centrifugal distortion expansions. (b)Errors in parentheses are standard errors in units of the last digit. (c)Number of fitted lines. (d)Standard deviation of the fit. (e)Unitless (weighted) deviation of the fit.
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