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 | -572.817865 |
Energy at 298.15K | -572.817289 |
HF Energy | -572.244892 |
Nuclear repulsion energy | 78.517143 |
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' | 1957 | 1870 | 378.21 | |||
2 | A' | 587 | 561 | 101.07 | |||
3 | A' | 348 | 333 | 43.38 |
A | B | C |
---|---|---|
5.22437 | 0.19353 | 0.18662 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.501 | -0.902 | 0.000 |
C2 | 0.000 | 0.837 | 0.000 |
O3 | 1.064 | 1.290 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8101 | 2.6930 | C2 | 1.8101 | 1.1560 | O3 | 2.6930 | 1.1560 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.101 |