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 | -516.594729 |
Energy at 298.15K | |
HF Energy | -516.256807 |
Nuclear repulsion energy | 48.461082 |
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 | 3473 | 3280 | 1.87 | |||
2 | A1 | 2530 | 2389 | 1113.98 | |||
3 | A1 | 1228 | 1160 | 136.21 | |||
4 | A1 | 195 | 184 | 13.89 | |||
5 | E | 3608 | 3407 | 5.26 | |||
5 | E | 3608 | 3407 | 5.26 | |||
6 | E | 1741 | 1644 | 25.80 | |||
6 | E | 1741 | 1644 | 25.80 | |||
7 | E | 735 | 694 | 100.45 | |||
7 | E | 735 | 694 | 100.45 | |||
8 | E | 244 | 231 | 23.92 | |||
8 | E | 244 | 231 | 23.92 |
A | B | C |
---|---|---|
6.24445 | 0.13756 | 0.13756 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.956 |
Cl2 | 0.000 | 0.000 | 1.224 |
H3 | 0.000 | 0.945 | -2.340 |
H4 | 0.818 | -0.472 | -2.340 |
H5 | -0.818 | -0.472 | -2.340 |
H6 | 0.000 | 0.000 | -0.093 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1793 | 1.0201 | 1.0201 | 1.0201 | 1.8622 | Cl2 | 3.1793 | 3.6869 | 3.6869 | 3.6869 | 1.3171 | H3 | 1.0201 | 3.6869 | 1.6367 | 1.6367 | 2.4373 | H4 | 1.0201 | 3.6869 | 1.6367 | 1.6367 | 2.4373 | H5 | 1.0201 | 3.6869 | 1.6367 | 1.6367 | 2.4373 | H6 | 1.8622 | 1.3171 | 2.4373 | 2.4373 | 2.4373 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.675 | |
H3 | N1 | H5 | 106.675 | H3 | N1 | H6 | 112.140 | |
H4 | N1 | H5 | 106.675 | H4 | N1 | H6 | 112.140 | |
H5 | N1 | H6 | 112.140 |