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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -82.369788 |
Energy at 298.15K | -82.376675 |
HF Energy | -82.165600 |
Nuclear repulsion energy | 39.997049 |
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 | 3421 | 3421 | 5.69 | |||
2 | A1 | 2482 | 2482 | 53.33 | |||
3 | A1 | 1422 | 1422 | 174.50 | |||
4 | A1 | 1220 | 1220 | 104.57 | |||
5 | A1 | 680 | 680 | 12.61 | |||
6 | A2 | 260 | 260 | 0.00 | |||
7 | E | 3527 | 3527 | 29.68 | |||
7 | E | 3527 | 3527 | 29.68 | |||
8 | E | 2554 | 2554 | 187.25 | |||
8 | E | 2554 | 2554 | 187.25 | |||
9 | E | 1778 | 1778 | 33.95 | |||
9 | E | 1778 | 1778 | 33.95 | |||
10 | E | 1223 | 1223 | 6.05 | |||
10 | E | 1223 | 1223 | 6.05 | |||
11 | E | 1111 | 1111 | 51.84 | |||
11 | E | 1111 | 1111 | 51.84 | |||
12 | E | 684 | 684 | 2.34 | |||
12 | E | 684 | 684 | 2.34 |
A | B | C |
---|---|---|
2.39926 | 0.56783 | 0.56783 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.950 |
N2 | 0.000 | 0.000 | 0.749 |
H3 | 0.000 | -1.179 | -1.257 |
H4 | -1.021 | 0.590 | -1.257 |
H5 | 1.021 | 0.590 | -1.257 |
H6 | 0.000 | 0.966 | 1.092 |
H7 | -0.836 | -0.483 | 1.092 |
H8 | 0.836 | -0.483 | 1.092 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6995 | 1.2187 | 1.2187 | 1.2187 | 2.2589 | 2.2589 | 2.2589 | N2 | 1.6995 | 2.3272 | 2.3272 | 2.3272 | 1.0247 | 1.0247 | 1.0247 | H3 | 1.2187 | 2.3272 | 2.0429 | 2.0429 | 3.1809 | 2.5886 | 2.5886 | H4 | 1.2187 | 2.3272 | 2.0429 | 2.0429 | 2.5886 | 2.5886 | 3.1809 | H5 | 1.2187 | 2.3272 | 2.0429 | 2.0429 | 2.5886 | 3.1809 | 2.5886 | H6 | 2.2589 | 1.0247 | 3.1809 | 2.5886 | 2.5886 | 1.6728 | 1.6728 | H7 | 2.2589 | 1.0247 | 2.5886 | 2.5886 | 3.1809 | 1.6728 | 1.6728 | H8 | 2.2589 | 1.0247 | 2.5886 | 3.1809 | 2.5886 | 1.6728 | 1.6728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 109.528 | B1 | N2 | H7 | 109.528 | |
B1 | N2 | H8 | 109.528 | N2 | B1 | H3 | 104.573 | |
N2 | B1 | H4 | 104.573 | N2 | B1 | H5 | 104.573 | |
H3 | B1 | H4 | 113.893 | H3 | B1 | H5 | 113.893 | |
H4 | B1 | H5 | 113.893 | H6 | N2 | H7 | 109.415 | |
H6 | N2 | H8 | 109.415 | H7 | N2 | H8 | 109.415 |