Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.182882 |
Energy at 298.15K | -96.189998 |
HF Energy | -95.714798 |
Nuclear repulsion energy | 47.440082 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3069 | 2911 | ||||
2 | A1 | 2845 | 2699 | ||||
3 | A1 | 1368 | 1298 | ||||
4 | A1 | 1257 | 1192 | ||||
5 | A1 | 920 | 873 | ||||
6 | A2 | 287 | 272 | ||||
7 | E | 3167 | 3004 | ||||
7 | E | 3166 | 3004 | ||||
8 | E | 2519 | 2390 | ||||
8 | E | 2519 | 2389 | ||||
9 | E | 1489 | 1413 | ||||
9 | E | 1489 | 1412 | ||||
10 | E | 1402 | 1330 | ||||
10 | E | 1401 | 1329 | ||||
11 | E | 1218 | 1155 | ||||
11 | E | 1218 | 1155 | ||||
12 | E | 859 | 814 | ||||
12 | E | 858 | 814 |
A | B | C |
---|---|---|
2.72040 | 0.67053 | 0.67053 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.799 |
N2 | 0.000 | 0.000 | 0.706 |
H3 | 0.000 | -1.036 | -1.131 |
H4 | -0.897 | 0.518 | -1.131 |
H5 | 0.897 | 0.518 | -1.131 |
H6 | 0.000 | 0.988 | 1.080 |
H7 | -0.856 | -0.494 | 1.080 |
H8 | 0.856 | -0.494 | 1.080 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5055 | 1.0876 | 1.0876 | 1.0876 | 2.1235 | 2.1235 | 2.1235 | N2 | 1.5055 | 2.1088 | 2.1088 | 2.1088 | 1.0566 | 1.0566 | 1.0566 | H3 | 1.0876 | 2.1088 | 1.7942 | 1.7942 | 2.9975 | 2.4319 | 2.4319 | H4 | 1.0876 | 2.1088 | 1.7942 | 1.7942 | 2.4319 | 2.4319 | 2.9975 | H5 | 1.0876 | 2.1088 | 1.7942 | 1.7942 | 2.4319 | 2.9975 | 2.4319 | H6 | 2.1235 | 1.0566 | 2.9975 | 2.4319 | 2.4319 | 1.7116 | 1.7116 | H7 | 2.1235 | 1.0566 | 2.4319 | 2.4319 | 2.9975 | 1.7116 | 1.7116 | H8 | 2.1235 | 1.0566 | 2.4319 | 2.9975 | 2.4319 | 1.7116 | 1.7116 |