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 | -1516.494210 |
Energy at 298.15K | -1516.495284 |
HF Energy | -1515.718830 |
Nuclear repulsion energy | 367.145997 |
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 | 1128 | 1051 | 187.75 | |||
2 | A1 | 556 | 518 | 0.95 | |||
3 | A1 | 370 | 345 | 0.07 | |||
4 | E | 906 | 844 | 237.16 | |||
4 | E | 906 | 844 | 237.15 | |||
5 | E | 412 | 384 | 0.67 | |||
5 | E | 412 | 384 | 0.67 | |||
6 | E | 258 | 241 | 0.07 | |||
6 | E | 258 | 241 | 0.07 |
A | B | C |
---|---|---|
0.08198 | 0.08198 | 0.05713 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.239 |
F2 | 0.000 | 0.000 | 1.582 |
Cl3 | 0.000 | 1.677 | -0.307 |
Cl4 | 1.453 | -0.839 | -0.307 |
Cl5 | -1.453 | -0.839 | -0.307 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3427 | 1.7639 | 1.7639 | 1.7639 | F2 | 1.3427 | 2.5260 | 2.5260 | 2.5260 | Cl3 | 1.7639 | 2.5260 | 2.9051 | 2.9051 | Cl4 | 1.7639 | 2.5260 | 2.9051 | 2.9051 | Cl5 | 1.7639 | 2.5260 | 2.9051 | 2.9051 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.033 | F2 | C1 | Cl4 | 108.033 | |
F2 | C1 | Cl5 | 108.033 | Cl3 | C1 | Cl4 | 110.871 | |
Cl3 | C1 | Cl5 | 110.871 | Cl4 | C1 | Cl5 | 110.871 |