Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -796.574232 |
Energy at 298.15K | |
HF Energy | -795.698888 |
Nuclear repulsion energy | 249.172410 |
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 | 1125 | 1078 | ||||
2 | A1 | 779 | 747 | ||||
3 | A1 | 475 | 456 | ||||
4 | E | 1274 | 1222 | ||||
4 | E | 1274 | 1222 | ||||
5 | E | 564 | 540 | ||||
5 | E | 564 | 540 | ||||
6 | E | 350 | 336 | ||||
6 | E | 350 | 336 |
A | B | C |
---|---|---|
0.18917 | 0.10946 | 0.10946 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.354 |
Cl2 | 0.000 | 0.000 | 1.417 |
F3 | 0.000 | 1.250 | -0.814 |
F4 | 1.083 | -0.625 | -0.814 |
F5 | -1.083 | -0.625 | -0.814 |
C1 | Cl2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.7707 | 1.3324 | 1.3324 | 1.3324 | Cl2 | 1.7707 | 2.5574 | 2.5574 | 2.5574 | F3 | 1.3324 | 2.5574 | 2.1658 | 2.1658 | F4 | 1.3324 | 2.5574 | 2.1658 | 2.1658 | F5 | 1.3324 | 2.5574 | 2.1658 | 2.1658 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | F3 | 110.201 | Cl2 | C1 | F4 | 110.201 | |
Cl2 | C1 | F5 | 110.201 | F3 | C1 | F4 | 108.732 | |
F3 | C1 | F5 | 108.732 | F4 | C1 | F5 | 108.732 |