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 | -516.413301 |
Energy at 298.15K | |
HF Energy | -516.226283 |
Nuclear repulsion energy | 50.610067 |
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 | 3430 | 3305 | 21.19 | |||
2 | A1 | 1459 | 1406 | 1945.65 | |||
3 | A1 | 1357 | 1308 | 2408.10 | |||
4 | A1 | 385 | 371 | 197.11 | |||
5 | E | 3570 | 3440 | 53.80 | |||
5 | E | 3570 | 3440 | 53.80 | |||
6 | E | 1745 | 1682 | 28.60 | |||
6 | E | 1745 | 1682 | 28.60 | |||
7 | E | 1586 | 1528 | 111.61 | |||
7 | E | 1586 | 1528 | 111.61 | |||
8 | E | 371 | 358 | 4.80 | |||
8 | E | 371 | 358 | 4.80 |
A | B | C |
---|---|---|
5.90706 | 0.16309 | 0.16309 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.776 |
Cl2 | 0.000 | 0.000 | 1.138 |
H3 | 0.000 | 0.972 | -2.099 |
H4 | 0.841 | -0.486 | -2.099 |
H5 | -0.841 | -0.486 | -2.099 |
H6 | 0.000 | 0.000 | -0.606 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.9138 | 1.0239 | 1.0239 | 1.0239 | 1.1702 | Cl2 | 2.9138 | 3.3796 | 3.3796 | 3.3796 | 1.7436 | H3 | 1.0239 | 3.3796 | 1.6828 | 1.6828 | 1.7816 | H4 | 1.0239 | 3.3796 | 1.6828 | 1.6828 | 1.7816 | H5 | 1.0239 | 3.3796 | 1.6828 | 1.6828 | 1.7816 | H6 | 1.1702 | 1.7436 | 1.7816 | 1.7816 | 1.7816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 110.521 | |
H3 | N1 | H5 | 110.521 | H3 | N1 | H6 | 108.400 | |
H4 | N1 | H5 | 110.521 | H4 | N1 | H6 | 108.400 | |
H5 | N1 | H6 | 108.400 |