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 | -1719.878630 |
Energy at 298.15K | -1719.879608 |
Nuclear repulsion energy | 337.127268 |
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 | 509 | 488 | 27.87 | |||
2 | A1 | 251 | 241 | 1.26 | |||
3 | E | 493 | 473 | 146.80 | |||
3 | E | 493 | 473 | 146.80 | |||
4 | E | 182 | 175 | 0.20 | |||
4 | E | 182 | 175 | 0.20 |
A | B | C |
---|---|---|
0.08353 | 0.08353 | 0.04709 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.754 |
Cl2 | 0.000 | 1.847 | -0.222 |
Cl3 | 1.600 | -0.924 | -0.222 |
Cl4 | -1.600 | -0.924 | -0.222 |
X5 | 0.000 | 0.000 | 1.754 |
P1 | Cl2 | Cl3 | Cl4 | X5 | |
---|---|---|---|---|---|
P1 | 2.0895 | 2.0895 | 2.0895 | 1.0000 | Cl2 | 2.0895 | 3.1997 | 3.1997 | 2.7053 | Cl3 | 2.0895 | 3.1997 | 3.1997 | 2.7053 | Cl4 | 2.0895 | 3.1997 | 3.1997 | 2.7053 | X5 | 1.0000 | 2.7053 | 2.7053 | 2.7053 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | P1 | Cl3 | 99.932 | Cl2 | P1 | Cl4 | 99.932 | |
Cl2 | P1 | X5 | 117.857 | Cl3 | P1 | Cl4 | 99.932 | |
Cl3 | P1 | X5 | 117.857 | Cl4 | P1 | X5 | 117.857 |
Electronic state