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 | -1516.584864 |
Energy at 298.15K | -1516.585943 |
HF Energy | -1515.821432 |
Nuclear repulsion energy | 367.116798 |
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 | 1118 | 1062 | 205.43 | |||
2 | A1 | 550 | 522 | 2.44 | |||
3 | A1 | 368 | 350 | 0.12 | |||
4 | E | 880 | 836 | 290.48 | |||
4 | E | 880 | 836 | 290.48 | |||
5 | E | 415 | 394 | 0.00 | |||
5 | E | 415 | 394 | 0.00 | |||
6 | E | 261 | 248 | 0.12 | |||
6 | E | 261 | 248 | 0.12 |
A | B | C |
---|---|---|
0.08195 | 0.08195 | 0.05710 |
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 | 1.678 | -0.307 |
Cl4 | 1.453 | -0.839 | -0.307 |
Cl5 | -1.453 | -0.839 | -0.307 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3429 | 1.7641 | 1.7641 | 1.7641 | F2 | 1.3429 | 2.5262 | 2.5262 | 2.5262 | Cl3 | 1.7641 | 2.5262 | 2.9056 | 2.9056 | Cl4 | 1.7641 | 2.5262 | 2.9056 | 2.9056 | Cl5 | 1.7641 | 2.5262 | 2.9056 | 2.9056 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.024 | F2 | C1 | Cl4 | 108.024 | |
F2 | C1 | Cl5 | 108.024 | Cl3 | C1 | Cl4 | 110.879 | |
Cl3 | C1 | Cl5 | 110.879 | Cl4 | C1 | Cl5 | 110.879 |