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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1194.428984 |
Energy at 298.15K | -1194.429508 |
HF Energy | -1193.513339 |
Nuclear repulsion energy | 351.081643 |
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 | 1804 | 1731 | ||||
2 | A1 | 1049 | 1006 | ||||
3 | A1 | 622 | 597 | ||||
4 | A1 | 435 | 417 | ||||
5 | A1 | 263 | 253 | ||||
6 | A2 | 154 | 148 | ||||
7 | B1 | 549 | 526 | ||||
8 | B1 | 323 | 310 | ||||
9 | B2 | 1378 | 1322 | ||||
10 | B2 | 1016 | 975 | ||||
11 | B2 | 459 | 440 | ||||
12 | B2 | 188 | 181 |
A | B | C |
---|---|---|
0.08460 | 0.07254 | 0.03905 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.098 |
C2 | 0.000 | 0.000 | -0.241 |
F3 | 0.000 | 1.100 | 1.840 |
F4 | 0.000 | -1.100 | 1.840 |
Cl5 | 0.000 | 1.481 | -1.125 |
Cl6 | 0.000 | -1.481 | -1.125 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3394 | 1.3263 | 1.3263 | 2.6717 | 2.6717 | C2 | 1.3394 | 2.3537 | 2.3537 | 1.7247 | 1.7247 | F3 | 1.3263 | 2.3537 | 2.1991 | 2.9900 | 3.9309 | F4 | 1.3263 | 2.3537 | 2.1991 | 3.9309 | 2.9900 | Cl5 | 2.6717 | 1.7247 | 2.9900 | 3.9309 | 2.9613 | Cl6 | 2.6717 | 1.7247 | 3.9309 | 2.9900 | 2.9613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.854 | C1 | C2 | Cl6 | 120.854 | |
C2 | C1 | F3 | 124.000 | C2 | C1 | F4 | 124.000 | |
F3 | C1 | F4 | 112.000 | Cl5 | C2 | Cl6 | 118.292 |