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 | -572.680367 |
Energy at 298.15K | -572.679757 |
HF Energy | -572.225463 |
Nuclear repulsion energy | 78.091423 |
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' | 2035 | 1929 | 467.36 | |||
2 | A' | 579 | 548 | 98.19 | |||
3 | A' | 324 | 307 | 56.48 |
A | B | C |
---|---|---|
5.11338 | 0.19109 | 0.18420 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.499 | -0.912 | 0.000 |
C2 | 0.000 | 0.854 | 0.000 |
O3 | 1.061 | 1.298 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8355 | 2.7057 | C2 | 1.8355 | 1.1501 | O3 | 2.7057 | 1.1501 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.513 |