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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -516.872945 |
Energy at 298.15K | |
HF Energy | -516.333708 |
Nuclear repulsion energy | 49.203348 |
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 | 3496 | 3367 | 0.00 | |||
2 | A1 | 2455 | 2364 | 0.00 | |||
3 | A1 | 1130 | 1088 | 0.00 | |||
4 | A1 | 185 | 178 | 0.00 | |||
5 | E | 3627 | 3492 | 0.00 | |||
5 | E | 3626 | 3492 | 0.00 | |||
6 | E | 1682 | 1620 | 0.00 | |||
6 | E | 1682 | 1619 | 0.00 | |||
7 | E | 770 | 742 | 0.00 | |||
7 | E | 770 | 742 | 0.00 | |||
8 | E | 227 | 219 | 0.00 | |||
8 | E | 227 | 219 | 0.00 |
A | B | C |
---|---|---|
6.31280 | 0.14320 | 0.14320 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.916 |
Cl2 | 0.000 | 0.000 | 1.200 |
H3 | 0.000 | 0.940 | -2.291 |
H4 | 0.814 | -0.470 | -2.291 |
H5 | -0.814 | -0.470 | -2.291 |
H6 | 0.000 | 0.000 | -0.115 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1157 | 1.0118 | 1.0118 | 1.0118 | 1.8009 | Cl2 | 3.1157 | 3.6150 | 3.6150 | 3.6150 | 1.3147 | H3 | 1.0118 | 3.6150 | 1.6278 | 1.6278 | 2.3702 | H4 | 1.0118 | 3.6150 | 1.6278 | 1.6278 | 2.3702 | H5 | 1.0118 | 3.6150 | 1.6278 | 1.6278 | 2.3702 | H6 | 1.8009 | 1.3147 | 2.3702 | 2.3702 | 2.3702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.097 | |
H3 | N1 | H5 | 107.097 | H3 | N1 | H6 | 111.753 | |
H4 | N1 | H5 | 107.097 | H4 | N1 | H6 | 111.753 | |
H5 | N1 | H6 | 111.753 |