Open Access

Table 8

Most probable targets for future observations.

Isomer ΔEZPE μ A B C
(Z)-HN=CH-NH2 0.0 2.7 67.843 10.824 9.369
(E)-HN=CH-NH2 1.77 3.5 63.738 10.784 9.253

H2N-CH2-NH2 0.0 1.6 36.390 9.222 8.238

† H2C=N-CN 4.65 4.5 69.108 5.401 5.009

HN=C=NCH3 2.29 2.1 56.272 4.484 4.311
NC-NH-CH3 3.75 4.9 37.138 4.933 4.895

(Z)-HN=CH-NH-CH3 0.0 2.8 19.039 6.127 4.775
(H2N)2C=CH2 0.40 1.0 10.002 9.809 5.036
(E)-HN=CH-NH-CH3 1.23 2.8 41.224 4.335 4.051
(Z)-H2N-CH=CH-NH2 7.94 2.1 18.997 5.616 4.389

(H2N)2CH-CH3 0.0 1.3 8.750 8.212 4.821
H2N-CH2-CH2-NH2 5.99 2.1 14.492 5.114 4.269

NC-CH2-CN 0.0 3.8 21.393 2.933 2.621
NC-CH=C=NH 11.9 4.6 28.902 2.763 2.540

0.0 3.7 9.790 9.469 4.813
5.23 5.3 13.118 3.646 2.854

Notes. All relative energies (kcal mol−1) are given at the DFT(B2) level of theory with respect to the most stable molecule in each family. Dipole moments μ are in Debye and rotational constants (A, B, C) in GHz.

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