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 | -516.817674 |
Energy at 298.15K | |
HF Energy | -516.335964 |
Nuclear repulsion energy | 48.781282 |
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 | 3507 | 3356 | 0.00 | |||
2 | A1 | 2544 | 2434 | 1408.88 | |||
3 | A1 | 1131 | 1082 | 138.06 | |||
4 | A1 | 170 | 163 | 18.39 | |||
5 | E | 3637 | 3480 | 14.90 | |||
5 | E | 3637 | 3480 | 14.90 | |||
6 | E | 1686 | 1613 | 19.46 | |||
6 | E | 1686 | 1613 | 19.46 | |||
7 | E | 713 | 682 | 34.25 | |||
7 | E | 713 | 682 | 34.25 | |||
8 | E | 211 | 202 | 16.91 | |||
8 | E | 211 | 202 | 16.91 |
A | B | C |
---|---|---|
6.30249 | 0.13928 | 0.13928 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.945 |
Cl2 | 0.000 | 0.000 | 1.216 |
H3 | 0.000 | 0.941 | -2.319 |
H4 | 0.815 | -0.470 | -2.319 |
H5 | -0.815 | -0.470 | -2.319 |
H6 | 0.000 | 0.000 | -0.094 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1612 | 1.0120 | 1.0120 | 1.0120 | 1.8516 | Cl2 | 3.1612 | 3.6576 | 3.6576 | 3.6576 | 1.3096 | H3 | 1.0120 | 3.6576 | 1.6291 | 1.6291 | 2.4157 | H4 | 1.0120 | 3.6576 | 1.6291 | 1.6291 | 2.4157 | H5 | 1.0120 | 3.6576 | 1.6291 | 1.6291 | 2.4157 | H6 | 1.8516 | 1.3096 | 2.4157 | 2.4157 | 2.4157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.203 | |
H3 | N1 | H5 | 107.203 | H3 | N1 | H6 | 111.654 | |
H4 | N1 | H5 | 107.203 | H4 | N1 | H6 | 111.654 | |
H5 | N1 | H6 | 111.654 |