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 | -516.808348 |
Energy at 298.15K | |
HF Energy | -516.334193 |
Nuclear repulsion energy | 48.673861 |
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 | 3506 | 3300 | 0.30 | |||
2 | A1 | 2564 | 2414 | 1303.34 | |||
3 | A1 | 1146 | 1078 | 119.23 | |||
4 | A1 | 170 | 160 | 16.56 | |||
5 | E | 3633 | 3419 | 10.52 | |||
5 | E | 3633 | 3419 | 10.52 | |||
6 | E | 1691 | 1591 | 18.90 | |||
6 | E | 1691 | 1591 | 18.90 | |||
7 | E | 710 | 668 | 44.35 | |||
7 | E | 710 | 668 | 44.35 | |||
8 | E | 210 | 198 | 19.63 | |||
8 | E | 210 | 198 | 19.63 |
A | B | C |
---|---|---|
6.32984 | 0.13825 | 0.13825 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.952 |
Cl2 | 0.000 | 0.000 | 1.220 |
H3 | 0.000 | 0.939 | -2.330 |
H4 | 0.813 | -0.469 | -2.330 |
H5 | -0.813 | -0.469 | -2.330 |
H6 | 0.000 | 0.000 | -0.088 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1726 | 1.0118 | 1.0118 | 1.0118 | 1.8645 | Cl2 | 3.1726 | 3.6726 | 3.6726 | 3.6726 | 1.3080 | H3 | 1.0118 | 3.6726 | 1.6256 | 1.6256 | 2.4311 | H4 | 1.0118 | 3.6726 | 1.6256 | 1.6256 | 2.4311 | H5 | 1.0118 | 3.6726 | 1.6256 | 1.6256 | 2.4311 | H6 | 1.8645 | 1.3080 | 2.4311 | 2.4311 | 2.4311 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.890 | |
H3 | N1 | H5 | 106.890 | H3 | N1 | H6 | 111.943 | |
H4 | N1 | H5 | 106.890 | H4 | N1 | H6 | 111.943 | |
H5 | N1 | H6 | 111.943 |