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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 | -50.538252 |
Energy at 298.15K | -50.538833 |
HF Energy | -50.346554 |
Nuclear repulsion energy | 46.912438 |
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 | 415 | 405 | 31.10 | |||
2 | A1 | 198 | 193 | 4.55 | |||
3 | E | 424 | 414 | 99.44 | |||
3 | E | 424 | 414 | 99.44 | |||
4 | E | 141 | 138 | 1.04 | |||
4 | E | 141 | 138 | 1.04 |
A | B | C |
---|---|---|
0.07094 | 0.07094 | 0.03973 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.797 |
Cl2 | 0.000 | 2.011 | -0.234 |
Cl3 | 1.742 | -1.006 | -0.234 |
Cl4 | -1.742 | -1.006 | -0.234 |
X5 | 0.000 | 0.000 | 1.797 |
P1 | Cl2 | Cl3 | Cl4 | X5 | |
---|---|---|---|---|---|
P1 | 2.2603 | 2.2603 | 2.2603 | 1.0000 | Cl2 | 2.2603 | 3.4835 | 3.4835 | 2.8587 | Cl3 | 2.2603 | 3.4835 | 3.4835 | 2.8587 | Cl4 | 2.2603 | 3.4835 | 3.4835 | 2.8587 | X5 | 1.0000 | 2.8587 | 2.8587 | 2.8587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 100.811 | Cl2 | P1 | Cl4 | 100.811 | |
Cl2 | P1 | X5 | 117.154 | Cl3 | P1 | Cl4 | 100.811 | |
Cl3 | P1 | X5 | 117.154 | Cl4 | P1 | X5 | 117.154 |
Electronic state