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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -573.269010 |
Energy at 298.15K | -573.264414 |
HF Energy | -572.161093 |
Nuclear repulsion energy | 78.310511 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2167 | 2042 | 524.49 | |||
2 | A' | 576 | 543 | 66.73 | |||
3 | A' | 194 | 182 | 83.93 |
A | B | C |
---|---|---|
5.09638 | 0.19455 | 0.18739 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.511 | -0.891 | 0.000 |
C2 | 0.000 | 0.827 | 0.000 |
O3 | 1.087 | 1.274 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.7933 | 2.6908 | C2 | 1.7933 | 1.1747 | O3 | 2.6908 | 1.1747 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.945 |