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 | -516.909303 |
Energy at 298.15K | |
HF Energy | -516.327133 |
Nuclear repulsion energy | 48.893697 |
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 | 3567 | 3567 | 0.11 | |||
2 | A1 | 2531 | 2531 | 1470.99 | |||
3 | A1 | 1119 | 1119 | 152.18 | |||
4 | A1 | 174 | 174 | 19.20 | |||
5 | E | 3691 | 3691 | 17.26 | |||
5 | E | 3691 | 3691 | 17.26 | |||
6 | E | 1691 | 1691 | 22.06 | |||
6 | E | 1691 | 1691 | 22.06 | |||
7 | E | 728 | 728 | 34.75 | |||
7 | E | 728 | 728 | 34.75 | |||
8 | E | 214 | 214 | 17.73 | |||
8 | E | 214 | 214 | 17.73 |
A | B | C |
---|---|---|
6.31472 | 0.13985 | 0.13985 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.943 |
Cl2 | 0.000 | 0.000 | 1.213 |
H3 | 0.000 | 0.940 | -2.309 |
H4 | 0.814 | -0.470 | -2.309 |
H5 | -0.814 | -0.470 | -2.309 |
H6 | 0.000 | 0.000 | -0.095 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1560 | 1.0085 | 1.0085 | 1.0085 | 1.8484 | Cl2 | 3.1560 | 3.6455 | 3.6455 | 3.6455 | 1.3076 | H3 | 1.0085 | 3.6455 | 1.6275 | 1.6275 | 2.4058 | H4 | 1.0085 | 3.6455 | 1.6275 | 1.6275 | 2.4058 | H5 | 1.0085 | 3.6455 | 1.6275 | 1.6275 | 2.4058 | H6 | 1.8484 | 1.3076 | 2.4058 | 2.4058 | 2.4058 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.583 | |
H3 | N1 | H5 | 107.583 | H3 | N1 | H6 | 111.299 | |
H4 | N1 | H5 | 107.583 | H4 | N1 | H6 | 111.299 | |
H5 | N1 | H6 | 111.299 |