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 | -516.721750 |
Energy at 298.15K | |
HF Energy | -516.306295 |
Nuclear repulsion energy | 48.852963 |
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 | 3440 | 3337 | 0.00 | |||
2 | A1 | 2407 | 2335 | 0.00 | |||
3 | A1 | 1139 | 1105 | 0.00 | |||
4 | A1 | 185 | 179 | 0.00 | |||
5 | E | 3580 | 3473 | 0.00 | |||
5 | E | 3579 | 3472 | 0.00 | |||
6 | E | 1647 | 1598 | 0.00 | |||
6 | E | 1647 | 1597 | 0.00 | |||
7 | E | 762 | 739 | 0.00 | |||
7 | E | 762 | 739 | 0.00 | |||
8 | E | 224 | 217 | 0.00 | |||
8 | E | 224 | 217 | 0.00 |
A | B | C |
---|---|---|
6.22076 | 0.14172 | 0.14172 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.923 |
Cl2 | 0.000 | 0.000 | 1.207 |
H3 | 0.000 | 0.947 | -2.309 |
H4 | 0.820 | -0.473 | -2.309 |
H5 | -0.820 | -0.473 | -2.309 |
H6 | 0.000 | 0.000 | -0.125 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1299 | 1.0223 | 1.0223 | 1.0223 | 1.7985 | Cl2 | 3.1299 | 3.6410 | 3.6410 | 3.6410 | 1.3314 | H3 | 1.0223 | 3.6410 | 1.6398 | 1.6398 | 2.3807 | H4 | 1.0223 | 3.6410 | 1.6398 | 1.6398 | 2.3807 | H5 | 1.0223 | 3.6410 | 1.6398 | 1.6398 | 2.3807 | H6 | 1.7985 | 1.3314 | 2.3807 | 2.3807 | 2.3807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.641 | |
H3 | N1 | H5 | 106.641 | H3 | N1 | H6 | 112.172 | |
H4 | N1 | H5 | 106.641 | H4 | N1 | H6 | 112.172 | |
H5 | N1 | H6 | 112.172 |