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 | -572.630246 |
Energy at 298.15K | -572.629632 |
HF Energy | -572.194143 |
Nuclear repulsion energy | 77.664259 |
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' | 2024 | 1937 | 421.11 | |||
2 | A' | 579 | 554 | 89.36 | |||
3 | A' | 321 | 307 | 49.21 |
A | B | C |
---|---|---|
5.11142 | 0.18884 | 0.18211 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.501 | -0.918 | 0.000 |
C2 | 0.000 | 0.856 | 0.000 |
O3 | 1.065 | 1.309 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8430 | 2.7225 | C2 | 1.8430 | 1.1575 | O3 | 2.7225 | 1.1575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.832 |