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 | -132.272559 |
Energy at 298.15K | -132.274983 |
HF Energy | -131.893488 |
Nuclear repulsion energy | 59.999928 |
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 | 3162 | 2928 | 18.69 | |||
2 | A1 | 2337 | 2163 | 142.79 | |||
3 | A1 | 1535 | 1421 | 5.58 | |||
4 | A1 | 1003 | 929 | 22.51 | |||
5 | E | 3250 | 3009 | 8.55 | |||
5 | E | 3250 | 3009 | 8.55 | |||
6 | E | 1570 | 1454 | 8.79 | |||
6 | E | 1570 | 1454 | 8.79 | |||
7 | E | 1202 | 1113 | 0.41 | |||
7 | E | 1202 | 1113 | 0.41 | |||
8 | E | 284 | 263 | 1.43 | |||
8 | E | 284 | 263 | 1.43 |
A | B | C |
---|---|---|
5.30031 | 0.33501 | 0.33501 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.111 |
N2 | 0.000 | 0.000 | 0.313 |
C3 | 0.000 | 0.000 | 1.484 |
H4 | 0.000 | 1.026 | -1.475 |
H5 | 0.888 | -0.513 | -1.475 |
H6 | -0.888 | -0.513 | -1.475 |
C1 | N2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4240 | 2.5954 | 1.0883 | 1.0882 | 1.0882 | N2 | 1.4240 | 1.1714 | 2.0611 | 2.0611 | 2.0611 | C3 | 2.5954 | 1.1714 | 3.1319 | 3.1319 | 3.1319 | H4 | 1.0883 | 2.0611 | 3.1319 | 1.7765 | 1.7765 | H5 | 1.0882 | 2.0611 | 3.1319 | 1.7765 | 1.7765 | H6 | 1.0882 | 2.0611 | 3.1319 | 1.7765 | 1.7765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 180.000 | N2 | C1 | H4 | 109.530 | |
N2 | C1 | H5 | 109.530 | N2 | C1 | H6 | 109.530 | |
H4 | C1 | H5 | 109.412 | H4 | C1 | H6 | 109.412 | |
H5 | C1 | H6 | 109.412 |