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 | -516.891037 |
Energy at 298.15K | |
HF Energy | -516.335327 |
Nuclear repulsion energy | 49.395463 |
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 | 3498 | 3371 | 0.00 | |||
2 | A1 | 2436 | 2348 | 0.00 | |||
3 | A1 | 1131 | 1090 | 0.00 | |||
4 | A1 | 196 | 189 | 0.00 | |||
5 | E | 3609 | 3478 | 0.00 | |||
5 | E | 3609 | 3478 | 0.00 | |||
6 | E | 1670 | 1610 | 0.00 | |||
6 | E | 1670 | 1609 | 0.00 | |||
7 | E | 810 | 781 | 0.00 | |||
7 | E | 810 | 781 | 0.00 | |||
8 | E | 243 | 235 | 0.00 | |||
8 | E | 243 | 234 | 0.00 |
A | B | C |
---|---|---|
6.29742 | 0.14503 | 0.14503 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.903 |
Cl2 | 0.000 | 0.000 | 1.193 |
H3 | 0.000 | 0.941 | -2.277 |
H4 | 0.815 | -0.470 | -2.277 |
H5 | -0.815 | -0.470 | -2.277 |
H6 | 0.000 | 0.000 | -0.123 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0954 | 1.0125 | 1.0125 | 1.0125 | 1.7794 | Cl2 | 3.0954 | 3.5945 | 3.5945 | 3.5945 | 1.3159 | H3 | 1.0125 | 3.5945 | 1.6298 | 1.6298 | 2.3498 | H4 | 1.0125 | 3.5945 | 1.6298 | 1.6298 | 2.3498 | H5 | 1.0125 | 3.5945 | 1.6298 | 1.6298 | 2.3498 | H6 | 1.7794 | 1.3159 | 2.3498 | 2.3498 | 2.3498 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.193 | |
H3 | N1 | H5 | 107.193 | H3 | N1 | H6 | 111.663 | |
H4 | N1 | H5 | 107.193 | H4 | N1 | H6 | 111.663 | |
H5 | N1 | H6 | 111.663 |