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 | -516.655079 |
Energy at 298.15K | |
HF Energy | -516.300536 |
Nuclear repulsion energy | 48.692318 |
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 | 3511 | 3347 | 1.06 | |||
2 | A1 | 2401 | 2289 | 1212.89 | |||
3 | A1 | 1226 | 1169 | 157.85 | |||
4 | A1 | 202 | 193 | 16.22 | |||
5 | E | 3636 | 3467 | 4.49 | |||
5 | E | 3636 | 3467 | 4.49 | |||
6 | E | 1756 | 1674 | 33.52 | |||
6 | E | 1756 | 1674 | 33.52 | |||
7 | E | 767 | 732 | 89.96 | |||
7 | E | 767 | 732 | 89.96 | |||
8 | E | 249 | 238 | 18.05 | |||
8 | E | 249 | 238 | 18.05 |
A | B | C |
---|---|---|
6.26461 | 0.13925 | 0.13925 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.945 |
Cl2 | 0.000 | 0.000 | 1.216 |
H3 | 0.000 | 0.943 | -2.317 |
H4 | 0.817 | -0.472 | -2.317 |
H5 | -0.817 | -0.472 | -2.317 |
H6 | 0.000 | 0.000 | -0.110 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1617 | 1.0139 | 1.0139 | 1.0139 | 1.8358 | Cl2 | 3.1617 | 3.6570 | 3.6570 | 3.6570 | 1.3259 | H3 | 1.0139 | 3.6570 | 1.6340 | 1.6340 | 2.4005 | H4 | 1.0139 | 3.6570 | 1.6340 | 1.6340 | 2.4005 | H5 | 1.0139 | 3.6570 | 1.6340 | 1.6340 | 2.4005 | H6 | 1.8358 | 1.3259 | 2.4005 | 2.4005 | 2.4005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.372 | |
H3 | N1 | H5 | 107.372 | H3 | N1 | H6 | 111.497 | |
H4 | N1 | H5 | 107.372 | H4 | N1 | H6 | 111.497 | |
H5 | N1 | H6 | 111.497 |