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 | -27.004855 |
Energy at 298.15K | |
HF Energy | -26.698309 |
Nuclear repulsion energy | 22.691332 |
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 | 3494 | 3317 | 4.37 | |||
2 | A1 | 2337 | 2218 | 1723.07 | |||
3 | A1 | 1231 | 1169 | 148.31 | |||
4 | A1 | 200 | 190 | 23.23 | |||
5 | E | 3649 | 3465 | 13.08 | |||
5 | E | 3649 | 3465 | 13.08 | |||
6 | E | 1717 | 1630 | 26.96 | |||
6 | E | 1717 | 1630 | 26.96 | |||
7 | E | 851 | 808 | 102.02 | |||
7 | E | 851 | 808 | 102.02 | |||
8 | E | 270 | 256 | 22.01 | |||
8 | E | 270 | 256 | 22.01 |
A | B | C |
---|---|---|
6.17873 | 0.14423 | 0.14423 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.904 |
Cl2 | 0.000 | 0.000 | 1.197 |
H3 | 0.000 | 0.950 | -2.292 |
H4 | 0.823 | -0.475 | -2.292 |
H5 | -0.823 | -0.475 | -2.292 |
H6 | 0.000 | 0.000 | -0.142 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1009 | 1.0260 | 1.0260 | 1.0260 | 1.7622 | Cl2 | 3.1009 | 3.6157 | 3.6157 | 3.6157 | 1.3388 | H3 | 1.0260 | 3.6157 | 1.6453 | 1.6453 | 2.3504 | H4 | 1.0260 | 3.6157 | 1.6453 | 1.6453 | 2.3504 | H5 | 1.0260 | 3.6157 | 1.6453 | 1.6453 | 2.3504 | H6 | 1.7622 | 1.3388 | 2.3504 | 2.3504 | 2.3504 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.607 | |
H3 | N1 | H5 | 106.607 | H3 | N1 | H6 | 112.203 | |
H4 | N1 | H5 | 106.607 | H4 | N1 | H6 | 112.203 | |
H5 | N1 | H6 | 112.203 |