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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -630.769335 |
Energy at 298.15K | -630.769995 |
HF Energy | -630.450520 |
Nuclear repulsion energy | 95.626621 |
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' | 974 | 974 | 2.86 | |||
2 | A' | 652 | 652 | 16.83 | |||
3 | A' | 329 | 329 | 0.02 |
A | B | C |
---|---|---|
1.40597 | 0.18758 | 0.16550 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.773 | -0.755 | 0.000 |
O2 | 0.000 | 0.912 | 0.000 |
F3 | 1.460 | 0.616 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.8380 | 2.6206 | O2 | 1.8380 | 1.4898 | F3 | 2.6206 | 1.4898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 103.408 |