Open Access

Table 7

Relative energy scale ΔE+ZPE (kcal mol−1) of C3H4N2 molecules using B3LYP/cc-pVQZ (B2) level of theory.

# Isomer ΔEZPE μ A B C
1 0.0 3.7 9.790 9.469 4.813
2 5.23 5.3 13.118 3.646 2.854
3 6.91 6.7 43.043 2.378 2.254
4 10.6 2.3 9.687 9.500 4.796
5 12.39 2.0 9.855 4.199 2.999
6 13.62 4.2 10.032 4.315 3.025
7 15.20 5.5 47.900 2.481 2.393
8 15.28 3.8 12.071 3.723 2.897
9 17.21 2.1 9.644 8.856 4.751
10 17.54 1.2 9.774 8.728 4.745
11 20.67 4.6 46.522 2.421 2.334
12 20.70 4.1 41.779 2.569 2.419
13 24.20 4.7 21.780 2.790 2.662
14 28.11 1.7 9.771 4.654 3.215
15 31.90 5.8 44.236 2.505 2.374
16 32.90 3.8 10.033 4.756 3.236
17 33.63 3.0 17.210 3.525 3.367
18 33.78 4.. 6 9.224 9.009 4.689
19 37.99 3.6 9.396 8.923 4.709
20 39.63 5.0 17.729 3.775 3.497
21 44.51 4.7 23.401 2.933 2.798
22 69.64 1.5 551.153 2.226 2.161
23 72.71 0.3 23.401 2.933 2.617

Notes. Dipole moment μ in Debye and rotational constants (A, B, C) in GHz.

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.