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 | -1194.623244 |
Energy at 298.15K | -1194.623730 |
HF Energy | -1193.593109 |
Nuclear repulsion energy | 348.843443 |
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 | 1777 | 1738 | ||||
2 | A1 | 1010 | 988 | ||||
3 | A1 | 608 | 594 | ||||
4 | A1 | 425 | 416 | ||||
5 | A1 | 254 | 249 | ||||
6 | A2 | 153 | 150 | ||||
7 | B1 | 545 | 533 | ||||
8 | B1 | 309 | 302 | ||||
9 | B2 | 1306 | 1277 | ||||
10 | B2 | 987 | 965 | ||||
11 | B2 | 453 | 443 | ||||
12 | B2 | 181 | 177 |
A | B | C |
---|---|---|
0.08376 | 0.07137 | 0.03853 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.107 |
C2 | 0.000 | 0.000 | -0.240 |
F3 | 0.000 | 1.103 | 1.855 |
F4 | 0.000 | -1.103 | 1.855 |
Cl5 | 0.000 | 1.489 | -1.135 |
Cl6 | 0.000 | -1.489 | -1.135 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3474 | 1.3327 | 1.3327 | 2.6913 | 2.6913 | C2 | 1.3474 | 2.3679 | 2.3679 | 1.7370 | 1.7370 | F3 | 1.3327 | 2.3679 | 2.2059 | 3.0147 | 3.9569 | F4 | 1.3327 | 2.3679 | 2.2059 | 3.9569 | 3.0147 | Cl5 | 2.6913 | 1.7370 | 3.0147 | 3.9569 | 2.9778 | Cl6 | 2.6913 | 1.7370 | 3.9569 | 3.0147 | 2.9778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.998 | C1 | C2 | Cl6 | 120.998 | |
C2 | C1 | F3 | 124.144 | C2 | C1 | F4 | 124.144 | |
F3 | C1 | F4 | 111.711 | Cl5 | C2 | Cl6 | 118.003 |