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 | -516.916509 |
Energy at 298.15K | |
HF Energy | -516.341572 |
Nuclear repulsion energy | 49.843534 |
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 | 3524 | 3373 | 1.01 | |||
2 | A1 | 2278 | 2180 | 2104.99 | |||
3 | A1 | 1114 | 1067 | 128.50 | |||
4 | A1 | 191 | 183 | 34.84 | |||
5 | E | 3671 | 3513 | 26.10 | |||
5 | E | 3671 | 3513 | 26.10 | |||
6 | E | 1672 | 1600 | 22.31 | |||
6 | E | 1672 | 1600 | 22.31 | |||
7 | E | 824 | 789 | 32.50 | |||
7 | E | 824 | 789 | 32.50 | |||
8 | E | 233 | 223 | 16.97 | |||
8 | E | 233 | 223 | 16.97 |
A | B | C |
---|---|---|
6.31587 | 0.14897 | 0.14897 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.877 |
Cl2 | 0.000 | 0.000 | 1.177 |
H3 | 0.000 | 0.940 | -2.243 |
H4 | 0.814 | -0.470 | -2.243 |
H5 | -0.814 | -0.470 | -2.243 |
H6 | 0.000 | 0.000 | -0.149 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0540 | 1.0084 | 1.0084 | 1.0084 | 1.7281 | Cl2 | 3.0540 | 3.5469 | 3.5469 | 3.5469 | 1.3260 | H3 | 1.0084 | 3.5469 | 1.6274 | 1.6274 | 2.2954 | H4 | 1.0084 | 3.5469 | 1.6274 | 1.6274 | 2.2954 | H5 | 1.0084 | 3.5469 | 1.6274 | 1.6274 | 2.2954 | H6 | 1.7281 | 1.3260 | 2.2954 | 2.2954 | 2.2954 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.588 | |
H3 | N1 | H5 | 107.588 | H3 | N1 | H6 | 111.294 | |
H4 | N1 | H5 | 107.588 | H4 | N1 | H6 | 111.294 | |
H5 | N1 | H6 | 111.294 |