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 | -95.824401 |
Energy at 298.15K | -95.831419 |
HF Energy | -95.594353 |
Nuclear repulsion energy | 46.399031 |
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 | 3109 | 2954 | 27.87 | |||
2 | A1 | 2541 | 2414 | 78.62 | |||
3 | A1 | 1392 | 1322 | 93.96 | |||
4 | A1 | 1178 | 1119 | 53.35 | |||
5 | A1 | 785 | 746 | 1.65 | |||
6 | A2 | 277 | 263 | 0.00 | |||
7 | E | 3221 | 3060 | 13.30 | |||
7 | E | 3221 | 3060 | 13.30 | |||
8 | E | 2077 | 1974 | 2215.83 | |||
8 | E | 2077 | 1974 | 2215.84 | |||
9 | E | 1555 | 1477 | 5.15 | |||
9 | E | 1555 | 1477 | 5.15 | |||
10 | E | 1262 | 1199 | 2.70 | |||
10 | E | 1262 | 1199 | 2.70 | |||
11 | E | 1130 | 1074 | 273.43 | |||
11 | E | 1130 | 1074 | 273.43 | |||
12 | E | 867 | 824 | 49.38 | |||
12 | E | 867 | 824 | 49.38 |
A | B | C |
---|---|---|
2.60088 | 0.64083 | 0.64083 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.820 |
N2 | 0.000 | 0.000 | 0.726 |
H3 | 0.000 | -1.041 | -1.150 |
H4 | -0.902 | 0.521 | -1.150 |
H5 | 0.902 | 0.521 | -1.150 |
H6 | 0.000 | 1.029 | 1.095 |
H7 | -0.891 | -0.515 | 1.095 |
H8 | 0.891 | -0.515 | 1.095 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5458 | 1.0923 | 1.0923 | 1.0923 | 2.1737 | 2.1737 | 2.1737 | N2 | 1.5458 | 2.1453 | 2.1453 | 2.1453 | 1.0933 | 1.0933 | 1.0933 | H3 | 1.0923 | 2.1453 | 1.8036 | 1.8036 | 3.0537 | 2.4718 | 2.4718 | H4 | 1.0923 | 2.1453 | 1.8036 | 1.8036 | 2.4718 | 2.4718 | 3.0537 | H5 | 1.0923 | 2.1453 | 1.8036 | 1.8036 | 2.4718 | 3.0537 | 2.4718 | H6 | 2.1737 | 1.0933 | 3.0537 | 2.4718 | 2.4718 | 1.7827 | 1.7827 | H7 | 2.1737 | 1.0933 | 2.4718 | 2.4718 | 3.0537 | 1.7827 | 1.7827 | H8 | 2.1737 | 1.0933 | 2.4718 | 3.0537 | 2.4718 | 1.7827 | 1.7827 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.715 | C1 | N2 | H7 | 109.715 | |
C1 | N2 | H8 | 109.715 | N2 | C1 | H3 | 107.576 | |
N2 | C1 | H4 | 107.576 | N2 | C1 | H5 | 107.576 | |
H3 | C1 | H4 | 111.298 | H3 | C1 | H5 | 111.298 | |
H4 | C1 | H5 | 111.298 | H6 | N2 | H7 | 109.227 | |
H6 | N2 | H8 | 109.227 | H7 | N2 | H8 | 109.227 |