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 | -516.837479 |
Energy at 298.15K | |
HF Energy | -516.335230 |
Nuclear repulsion energy | 49.139506 |
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 | 3461 | 3368 | 0.00 | |||
2 | A1 | 2411 | 2346 | 0.00 | |||
3 | A1 | 1125 | 1094 | 0.00 | |||
4 | A1 | 182 | 177 | 0.00 | |||
5 | E | 3596 | 3499 | 0.00 | |||
5 | E | 3595 | 3499 | 0.00 | |||
6 | E | 1667 | 1623 | 0.00 | |||
6 | E | 1667 | 1622 | 0.00 | |||
7 | E | 756 | 736 | 0.00 | |||
7 | E | 756 | 736 | 0.00 | |||
8 | E | 219 | 213 | 0.00 | |||
8 | E | 219 | 213 | 0.00 |
A | B | C |
---|---|---|
6.27157 | 0.14319 | 0.14319 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.915 |
Cl2 | 0.000 | 0.000 | 1.200 |
H3 | 0.000 | 0.943 | -2.292 |
H4 | 0.817 | -0.471 | -2.292 |
H5 | -0.817 | -0.471 | -2.292 |
H6 | 0.000 | 0.000 | -0.120 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1153 | 1.0154 | 1.0154 | 1.0154 | 1.7948 | Cl2 | 3.1153 | 3.6171 | 3.6171 | 3.6171 | 1.3205 | H3 | 1.0154 | 3.6171 | 1.6331 | 1.6331 | 2.3674 | H4 | 1.0154 | 3.6171 | 1.6331 | 1.6331 | 2.3674 | H5 | 1.0154 | 3.6171 | 1.6331 | 1.6331 | 2.3674 | H6 | 1.7948 | 1.3205 | 2.3674 | 2.3674 | 2.3674 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.066 | |
H3 | N1 | H5 | 107.066 | H3 | N1 | H6 | 111.781 | |
H4 | N1 | H5 | 107.066 | H4 | N1 | H6 | 111.781 | |
H5 | N1 | H6 | 111.781 |