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 | -797.001327 |
Energy at 298.15K | |
HF Energy | -795.836379 |
Nuclear repulsion energy | 250.771607 |
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 | 1132 | 1093 | ||||
2 | A1 | 793 | 766 | ||||
3 | A1 | 480 | 463 | ||||
4 | E | 1260 | 1218 | ||||
4 | E | 1260 | 1218 | ||||
5 | E | 569 | 549 | ||||
5 | E | 568 | 549 | ||||
6 | E | 351 | 339 | ||||
6 | E | 351 | 339 |
A | B | C |
---|---|---|
0.19169 | 0.11084 | 0.11084 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.350 |
Cl2 | 0.000 | 0.000 | 1.408 |
F3 | 0.000 | 1.242 | -0.809 |
F4 | 1.076 | -0.621 | -0.809 |
F5 | -1.076 | -0.621 | -0.809 |
C1 | Cl2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.7585 | 1.3242 | 1.3242 | 1.3242 | Cl2 | 1.7585 | 2.5415 | 2.5415 | 2.5415 | F3 | 1.3242 | 2.5415 | 2.1515 | 2.1515 | F4 | 1.3242 | 2.5415 | 2.1515 | 2.1515 | F5 | 1.3242 | 2.5415 | 2.1515 | 2.1515 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | F3 | 110.269 | Cl2 | C1 | F4 | 110.269 | |
Cl2 | C1 | F5 | 110.269 | F3 | C1 | F4 | 108.661 | |
F3 | C1 | F5 | 108.661 | F4 | C1 | F5 | 108.661 |