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 | -1516.518039 |
Energy at 298.15K | -1516.519055 |
HF Energy | -1515.784338 |
Nuclear repulsion energy | 365.095453 |
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 | 1129 | 1075 | 212.48 | |||
2 | A1 | 543 | 517 | 2.33 | |||
3 | A1 | 359 | 342 | 0.00 | |||
4 | E | 864 | 823 | 278.42 | |||
4 | E | 864 | 823 | 278.42 | |||
5 | E | 407 | 388 | 0.00 | |||
5 | E | 407 | 388 | 0.00 | |||
6 | E | 252 | 240 | 0.01 | |||
6 | E | 252 | 240 | 0.01 |
A | B | C |
---|---|---|
0.08097 | 0.08097 | 0.05664 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.251 |
F2 | 0.000 | 0.000 | 1.597 |
Cl3 | 0.000 | 1.684 | -0.311 |
Cl4 | 1.459 | -0.842 | -0.311 |
Cl5 | -1.459 | -0.842 | -0.311 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3463 | 1.7757 | 1.7757 | 1.7757 | F2 | 1.3463 | 2.5457 | 2.5457 | 2.5457 | Cl3 | 1.7757 | 2.5457 | 2.9173 | 2.9173 | Cl4 | 1.7757 | 2.5457 | 2.9173 | 2.9173 | Cl5 | 1.7757 | 2.5457 | 2.9173 | 2.9173 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.467 | F2 | C1 | Cl4 | 108.467 | |
F2 | C1 | Cl5 | 108.467 | Cl3 | C1 | Cl4 | 110.456 | |
Cl3 | C1 | Cl5 | 110.456 | Cl4 | C1 | Cl5 | 110.456 |
Electronic state