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 | -516.636161 |
Energy at 298.15K | |
HF Energy | -516.274811 |
Nuclear repulsion energy | 48.737280 |
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 | 3544 | 3336 | 1.15 | |||
2 | A1 | 2612 | 2459 | 1213.86 | |||
3 | A1 | 1192 | 1123 | 123.55 | |||
4 | A1 | 186 | 175 | 15.17 | |||
5 | E | 3683 | 3467 | 4.95 | |||
5 | E | 3683 | 3467 | 4.95 | |||
6 | E | 1723 | 1622 | 20.87 | |||
6 | E | 1723 | 1622 | 20.87 | |||
7 | E | 742 | 698 | 83.24 | |||
7 | E | 742 | 698 | 83.24 | |||
8 | E | 244 | 230 | 24.05 | |||
8 | E | 244 | 230 | 24.05 |
A | B | C |
---|---|---|
6.31556 | 0.13895 | 0.13895 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.946 |
Cl2 | 0.000 | 0.000 | 1.217 |
H3 | 0.000 | 0.940 | -2.328 |
H4 | 0.814 | -0.470 | -2.328 |
H5 | -0.814 | -0.470 | -2.328 |
H6 | 0.000 | 0.000 | -0.088 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1636 | 1.0141 | 1.0141 | 1.0141 | 1.8586 | Cl2 | 3.1636 | 3.6676 | 3.6676 | 3.6676 | 1.3050 | H3 | 1.0141 | 3.6676 | 1.6274 | 1.6274 | 2.4292 | H4 | 1.0141 | 3.6676 | 1.6274 | 1.6274 | 2.4292 | H5 | 1.0141 | 3.6676 | 1.6274 | 1.6274 | 2.4292 | H6 | 1.8586 | 1.3050 | 2.4292 | 2.4292 | 2.4292 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.717 | |
H3 | N1 | H5 | 106.717 | H3 | N1 | H6 | 112.102 | |
H4 | N1 | H5 | 106.717 | H4 | N1 | H6 | 112.102 | |
H5 | N1 | H6 | 112.102 |