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 | -516.708961 |
Energy at 298.15K | |
HF Energy | -516.306692 |
Nuclear repulsion energy | 48.917839 |
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 | 3505 | 3505 | 0.00 | |||
2 | A1 | 2440 | 2440 | 1673.55 | |||
3 | A1 | 1143 | 1143 | 123.99 | |||
4 | A1 | 182 | 182 | 24.94 | |||
5 | E | 3640 | 3640 | 12.72 | |||
5 | E | 3640 | 3640 | 12.72 | |||
6 | E | 1662 | 1662 | 19.18 | |||
6 | E | 1662 | 1662 | 19.18 | |||
7 | E | 767 | 767 | 34.69 | |||
7 | E | 767 | 767 | 34.69 | |||
8 | E | 228 | 228 | 16.47 | |||
8 | E | 228 | 228 | 16.47 |
A | B | C |
---|---|---|
6.25063 | 0.14175 | 0.14175 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.924 |
Cl2 | 0.000 | 0.000 | 1.206 |
H3 | 0.000 | 0.944 | -2.305 |
H4 | 0.818 | -0.472 | -2.305 |
H5 | -0.818 | -0.472 | -2.305 |
H6 | 0.000 | 0.000 | -0.121 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1308 | 1.0182 | 1.0182 | 1.0182 | 1.8031 | Cl2 | 3.1308 | 3.6361 | 3.6361 | 3.6361 | 1.3277 | H3 | 1.0182 | 3.6361 | 1.6359 | 1.6359 | 2.3791 | H4 | 1.0182 | 3.6361 | 1.6359 | 1.6359 | 2.3791 | H5 | 1.0182 | 3.6361 | 1.6359 | 1.6359 | 2.3791 | H6 | 1.8031 | 1.3277 | 2.3791 | 2.3791 | 2.3791 |
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 | 111.944 | |
H4 | N1 | H5 | 106.890 | H4 | N1 | H6 | 111.944 | |
H5 | N1 | H6 | 111.944 |