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 | -516.720996 |
Energy at 298.15K | |
HF Energy | -516.306264 |
Nuclear repulsion energy | 48.923017 |
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 | 3444 | 3359 | 0.00 | |||
2 | A1 | 2399 | 2340 | 0.00 | |||
3 | A1 | 1139 | 1110 | 0.00 | |||
4 | A1 | 187 | 182 | 0.00 | |||
5 | E | 3588 | 3499 | 0.00 | |||
5 | E | 3587 | 3498 | 0.00 | |||
6 | E | 1647 | 1606 | 0.00 | |||
6 | E | 1647 | 1606 | 0.00 | |||
7 | E | 769 | 750 | 0.00 | |||
7 | E | 769 | 750 | 0.00 | |||
8 | E | 225 | 220 | 0.00 | |||
8 | E | 225 | 220 | 0.00 |
A | B | C |
---|---|---|
6.22301 | 0.14233 | 0.14233 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.919 |
Cl2 | 0.000 | 0.000 | 1.204 |
H3 | 0.000 | 0.947 | -2.304 |
H4 | 0.820 | -0.473 | -2.304 |
H5 | -0.820 | -0.473 | -2.304 |
H6 | 0.000 | 0.000 | -0.128 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1230 | 1.0221 | 1.0221 | 1.0221 | 1.7912 | Cl2 | 3.1230 | 3.6340 | 3.6340 | 3.6340 | 1.3318 | H3 | 1.0221 | 3.6340 | 1.6395 | 1.6395 | 2.3737 | H4 | 1.0221 | 3.6340 | 1.6395 | 1.6395 | 2.3737 | H5 | 1.0221 | 3.6340 | 1.6395 | 1.6395 | 2.3737 | H6 | 1.7912 | 1.3318 | 2.3737 | 2.3737 | 2.3737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.647 | |
H3 | N1 | H5 | 106.647 | H3 | N1 | H6 | 112.166 | |
H4 | N1 | H5 | 106.647 | H4 | N1 | H6 | 112.166 | |
H5 | N1 | H6 | 112.166 |