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 | -516.747651 |
Energy at 298.15K | |
HF Energy | -516.320086 |
Nuclear repulsion energy | 48.541050 |
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 | 3506 | 3322 | 0.09 | |||
2 | A1 | 2604 | 2467 | 1171.43 | |||
3 | A1 | 1183 | 1121 | 141.83 | |||
4 | A1 | 173 | 163 | 14.71 | |||
5 | E | 3633 | 3442 | 6.94 | |||
5 | E | 3633 | 3442 | 6.94 | |||
6 | E | 1667 | 1580 | 21.56 | |||
6 | E | 1667 | 1580 | 21.56 | |||
7 | E | 712 | 675 | 72.15 | |||
7 | E | 712 | 675 | 72.15 | |||
8 | E | 223 | 211 | 18.92 | |||
8 | E | 223 | 211 | 18.92 |
A | B | C |
---|---|---|
6.31628 | 0.13732 | 0.13732 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.959 |
Cl2 | 0.000 | 0.000 | 1.224 |
H3 | 0.000 | 0.940 | -2.340 |
H4 | 0.814 | -0.470 | -2.340 |
H5 | -0.814 | -0.470 | -2.340 |
H6 | 0.000 | 0.000 | -0.085 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1831 | 1.0138 | 1.0138 | 1.0138 | 1.8739 | Cl2 | 3.1831 | 3.6857 | 3.6857 | 3.6857 | 1.3091 | H3 | 1.0138 | 3.6857 | 1.6273 | 1.6273 | 2.4428 | H4 | 1.0138 | 3.6857 | 1.6273 | 1.6273 | 2.4428 | H5 | 1.0138 | 3.6857 | 1.6273 | 1.6273 | 2.4428 | H6 | 1.8739 | 1.3091 | 2.4428 | 2.4428 | 2.4428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.753 | |
H3 | N1 | H5 | 106.753 | H3 | N1 | H6 | 112.069 | |
H4 | N1 | H5 | 106.753 | H4 | N1 | H6 | 112.069 | |
H5 | N1 | H6 | 112.069 |