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 | -516.927955 |
Energy at 298.15K | |
HF Energy | -516.326787 |
Nuclear repulsion energy | 48.867355 |
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 | 3504 | 3504 | 0.00 | |||
2 | A1 | 2484 | 2484 | 0.00 | |||
3 | A1 | 1117 | 1117 | 0.00 | |||
4 | A1 | 176 | 176 | 0.00 | |||
5 | E | 3629 | 3629 | 0.00 | |||
5 | E | 3629 | 3629 | 0.00 | |||
6 | E | 1676 | 1676 | 0.00 | |||
6 | E | 1676 | 1676 | 0.00 | |||
7 | E | 730 | 730 | 0.00 | |||
7 | E | 730 | 730 | 0.00 | |||
8 | E | 214 | 214 | 0.00 | |||
8 | E | 214 | 214 | 0.00 |
A | B | C |
---|---|---|
6.28476 | 0.14021 | 0.14021 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.939 |
Cl2 | 0.000 | 0.000 | 1.212 |
H3 | 0.000 | 0.942 | -2.311 |
H4 | 0.816 | -0.471 | -2.311 |
H5 | -0.816 | -0.471 | -2.311 |
H6 | 0.000 | 0.000 | -0.100 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1506 | 1.0127 | 1.0127 | 1.0127 | 1.8383 | Cl2 | 3.1506 | 3.6463 | 3.6463 | 3.6463 | 1.3123 | H3 | 1.0127 | 3.6463 | 1.6314 | 1.6314 | 2.4026 | H4 | 1.0127 | 3.6463 | 1.6314 | 1.6314 | 2.4026 | H5 | 1.0127 | 3.6463 | 1.6314 | 1.6314 | 2.4026 | H6 | 1.8383 | 1.3123 | 2.4026 | 2.4026 | 2.4026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.317 | |
H3 | N1 | H5 | 107.317 | H3 | N1 | H6 | 111.548 | |
H4 | N1 | H5 | 107.317 | H4 | N1 | H6 | 111.548 | |
H5 | N1 | H6 | 111.548 |