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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -783.975651 |
Energy at 298.15K | -783.978470 |
HF Energy | -783.031400 |
Nuclear repulsion energy |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 989 | 951 | ||||
2 | A1 | 724 | 697 | ||||
3 | A1 | 495 | 476 | ||||
4 | E | 1230 | 1183 | ||||
4 | E | 1230 | 1183 | ||||
5 | E | 531 | 511 | ||||
5 | E | 531 | 511 | ||||
6 | E | 352 | 339 | ||||
6 | E | 352 | 338 |
A | B | C |
---|---|---|
0.17408 | 0.16340 | 0.16340 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | -1.518 |
Cl2 | 0.000 | 0.000 | 0.153 |
O3 | 0.000 | 1.421 | 0.461 |
O4 | -1.230 | -0.710 | 0.461 |
O5 | 1.230 | -0.710 | 0.461 |
F1 | Cl2 | O3 | O4 | O5 | |
---|---|---|---|---|---|
F1 | 1.6710 | 2.4356 | 2.4356 | 2.4356 | Cl2 | 1.6710 | 1.4535 | 1.4535 | 1.4535 | O3 | 2.4356 | 1.4535 | 2.4606 | 2.4606 | O4 | 2.4356 | 1.4535 | 2.4606 | 2.4606 | O5 | 2.4356 | 1.4535 | 2.4606 | 2.4606 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 102.211 | F1 | Cl2 | O4 | 102.211 | |
F1 | Cl2 | O5 | 102.211 | O3 | Cl2 | O4 | 115.651 | |
O3 | Cl2 | O5 | 115.651 | O4 | Cl2 | O5 | 115.651 |