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 | -514.131211 |
Energy at 298.15K | |
HF Energy | -513.875442 |
Nuclear repulsion energy | 50.996930 |
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 | 3424 | 3257 | 9.11 | |||
2 | A1 | 1342 | 1277 | 3245.27 | |||
3 | A1 | 1222 | 1162 | 173.92 | |||
4 | A1 | 298 | 283 | 162.89 | |||
5 | E | 3568 | 3394 | 21.51 | |||
5 | E | 3568 | 3394 | 21.51 | |||
6 | E | 1774 | 1688 | 28.66 | |||
6 | E | 1774 | 1688 | 28.66 | |||
7 | E | 1216 | 1157 | 98.96 | |||
7 | E | 1216 | 1157 | 98.96 | |||
8 | E | 361 | 343 | 13.85 | |||
8 | E | 361 | 343 | 13.85 |
A | B | C |
---|---|---|
5.92015 | 0.16370 | 0.16370 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.788 |
Cl2 | 0.000 | 0.000 | 1.126 |
H3 | 0.000 | 0.970 | -2.112 |
H4 | 0.840 | -0.485 | -2.112 |
H5 | -0.840 | -0.485 | -2.112 |
H6 | 0.000 | 0.000 | -0.291 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.9138 | 1.0230 | 1.0230 | 1.0230 | 1.4971 | Cl2 | 2.9138 | 3.3798 | 3.3798 | 3.3798 | 1.4168 | H3 | 1.0230 | 3.3798 | 1.6809 | 1.6809 | 2.0632 | H4 | 1.0230 | 3.3798 | 1.6809 | 1.6809 | 2.0632 | H5 | 1.0230 | 3.3798 | 1.6809 | 1.6809 | 2.0632 | H6 | 1.4971 | 1.4168 | 2.0632 | 2.0632 | 2.0632 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 110.478 | |
H3 | N1 | H5 | 110.478 | H3 | N1 | H6 | 108.445 | |
H4 | N1 | H5 | 110.478 | H4 | N1 | H6 | 108.445 | |
H5 | N1 | H6 | 108.445 |