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 | -66.278295 |
Energy at 298.15K | -66.279397 |
HF Energy | -65.927822 |
Nuclear repulsion energy | 77.620609 |
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 | 1137 | 1109 | 227.21 | |||
2 | A1 | 354 | 345 | 27.44 | |||
3 | A1 | 194 | 189 | 4.66 | |||
4 | E | 450 | 440 | 185.54 | |||
4 | E | 450 | 440 | 185.54 | |||
5 | E | 247 | 241 | 8.51 | |||
5 | E | 247 | 241 | 8.51 | |||
6 | E | 131 | 128 | 0.20 | |||
6 | E | 131 | 128 | 0.20 |
A | B | C |
---|---|---|
0.05371 | 0.05371 | 0.03925 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.494 |
O2 | 0.000 | 0.000 | 2.068 |
Cl3 | 0.000 | 2.023 | -0.470 |
Cl4 | 1.752 | -1.012 | -0.470 |
Cl5 | -1.752 | -1.012 | -0.470 |
P1 | O2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
P1 | 1.5733 | 2.2414 | 2.2414 | 2.2414 | O2 | 1.5733 | 3.2454 | 3.2454 | 3.2454 | Cl3 | 2.2414 | 3.2454 | 3.5048 | 3.5048 | Cl4 | 2.2414 | 3.2454 | 3.5048 | 3.5048 | Cl5 | 2.2414 | 3.2454 | 3.5048 | 3.5048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 115.474 | O2 | P1 | Cl4 | 115.474 | |
O2 | P1 | Cl5 | 115.474 | Cl3 | P1 | Cl4 | 102.857 | |
Cl3 | P1 | Cl5 | 102.857 | Cl4 | P1 | Cl5 | 102.857 |
Electronic state