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 | -18.852870 |
Energy at 298.15K | -18.860024 |
HF Energy | -18.529500 |
Nuclear repulsion energy | 30.598286 |
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 | 3103 | 2957 | 57.27 | |||
2 | A1 | 2834 | 2700 | 32.18 | |||
3 | A1 | 1395 | 1329 | 68.37 | |||
4 | A1 | 1313 | 1251 | 186.94 | |||
5 | A1 | 932 | 888 | 39.74 | |||
6 | A2 | 308 | 294 | 0.00 | |||
7 | E | 3228 | 3076 | 6.83 | |||
7 | E | 3228 | 3076 | 6.83 | |||
8 | E | 2631 | 2507 | 1776.98 | |||
8 | E | 2631 | 2507 | 1776.99 | |||
9 | E | 1518 | 1447 | 0.70 | |||
9 | E | 1518 | 1447 | 0.70 | |||
10 | E | 1427 | 1360 | 0.08 | |||
10 | E | 1427 | 1360 | 0.08 | |||
11 | E | 1231 | 1173 | 33.25 | |||
11 | E | 1231 | 1173 | 33.25 | |||
12 | E | 876 | 835 | 55.41 | |||
12 | E | 876 | 835 | 55.41 |
A | B | C |
---|---|---|
2.68686 | 0.66205 | 0.66205 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.805 |
N2 | 0.000 | 0.000 | 0.711 |
H3 | 0.000 | -1.039 | -1.135 |
H4 | -0.900 | 0.520 | -1.135 |
H5 | 0.900 | 0.520 | -1.135 |
H6 | 0.000 | 0.998 | 1.085 |
H7 | -0.864 | -0.499 | 1.085 |
H8 | 0.864 | -0.499 | 1.085 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5169 | 1.0901 | 1.0901 | 1.0901 | 2.1378 | 2.1378 | 2.1378 | N2 | 1.5169 | 2.1184 | 2.1184 | 2.1184 | 1.0653 | 1.0653 | 1.0653 | H3 | 1.0901 | 2.1184 | 1.8000 | 1.8000 | 3.0127 | 2.4426 | 2.4426 | H4 | 1.0901 | 2.1184 | 1.8000 | 1.8000 | 2.4426 | 2.4426 | 3.0127 | H5 | 1.0901 | 2.1184 | 1.8000 | 1.8000 | 2.4426 | 3.0127 | 2.4426 | H6 | 2.1378 | 1.0653 | 3.0127 | 2.4426 | 2.4426 | 1.7279 | 1.7279 | H7 | 2.1378 | 1.0653 | 2.4426 | 2.4426 | 3.0127 | 1.7279 | 1.7279 | H8 | 2.1378 | 1.0653 | 2.4426 | 3.0127 | 2.4426 | 1.7279 | 1.7279 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.541 | C1 | N2 | H7 | 110.541 | |
C1 | N2 | H8 | 110.541 | N2 | C1 | H3 | 107.572 | |
N2 | C1 | H4 | 107.572 | N2 | C1 | H5 | 107.572 | |
H3 | C1 | H4 | 111.302 | H3 | C1 | H5 | 111.302 | |
H4 | C1 | H5 | 111.302 | H6 | N2 | H7 | 108.380 | |
H6 | N2 | H8 | 108.380 | H7 | N2 | H8 | 108.380 |