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 | -516.703316 |
Energy at 298.15K | |
HF Energy | -516.307138 |
Nuclear repulsion energy | 48.629072 |
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 | 3463 | 3463 | 0.17 | |||
2 | A1 | 2470 | 2470 | 1519.21 | |||
3 | A1 | 1147 | 1147 | 115.72 | |||
4 | A1 | 172 | 172 | 21.86 | |||
5 | E | 3598 | 3598 | 9.38 | |||
5 | E | 3598 | 3598 | 9.38 | |||
6 | E | 1660 | 1660 | 17.81 | |||
6 | E | 1660 | 1660 | 17.81 | |||
7 | E | 733 | 733 | 34.64 | |||
7 | E | 733 | 733 | 34.64 | |||
8 | E | 216 | 216 | 15.51 | |||
8 | E | 216 | 216 | 15.51 |
A | B | C |
---|---|---|
6.23508 | 0.13944 | 0.13944 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.941 |
Cl2 | 0.000 | 0.000 | 1.216 |
H3 | 0.000 | 0.946 | -2.326 |
H4 | 0.819 | -0.473 | -2.326 |
H5 | -0.819 | -0.473 | -2.326 |
H6 | 0.000 | 0.000 | -0.110 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1566 | 1.0211 | 1.0211 | 1.0211 | 1.8305 | Cl2 | 3.1566 | 3.6660 | 3.6660 | 3.6660 | 1.3262 | H3 | 1.0211 | 3.6660 | 1.6379 | 1.6379 | 2.4091 | H4 | 1.0211 | 3.6660 | 1.6379 | 1.6379 | 2.4091 | H5 | 1.0211 | 3.6660 | 1.6379 | 1.6379 | 2.4091 | H6 | 1.8305 | 1.3262 | 2.4091 | 2.4091 | 2.4091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.644 | |
H3 | N1 | H5 | 106.644 | H3 | N1 | H6 | 112.169 | |
H4 | N1 | H5 | 106.644 | H4 | N1 | H6 | 112.169 | |
H5 | N1 | H6 | 112.169 |