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 | -1194.519732 |
Energy at 298.15K | -1194.520240 |
HF Energy | -1193.560134 |
Nuclear repulsion energy | 348.903277 |
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 | 1758 | 1676 | ||||
2 | A1 | 1187 | 1131 | ||||
3 | A1 | 563 | 537 | ||||
4 | A1 | 327 | 311 | ||||
5 | A1 | 168 | 160 | ||||
6 | A2 | 519 | 495 | ||||
7 | A2 | 145 | 138 | ||||
8 | B1 | 346 | 329 | ||||
9 | B2 | 1234 | 1176 | ||||
10 | B2 | 958 | 913 | ||||
11 | B2 | 428 | 408 | ||||
12 | B2 | 414 | 394 |
A | B | C |
---|---|---|
0.10085 | 0.06155 | 0.03822 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.675 | 0.422 |
C2 | 0.000 | -0.675 | 0.422 |
F3 | 0.000 | 1.346 | 1.581 |
F4 | 0.000 | -1.346 | 1.581 |
Cl5 | 0.000 | 1.666 | -0.986 |
Cl6 | 0.000 | -1.666 | -0.986 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3509 | 1.3386 | 2.3297 | 1.7214 | 2.7321 | C2 | 1.3509 | 2.3297 | 1.3386 | 2.7321 | 1.7214 | F3 | 1.3386 | 2.3297 | 2.6914 | 2.5864 | 3.9569 | F4 | 2.3297 | 1.3386 | 2.6914 | 3.9569 | 2.5864 | Cl5 | 1.7214 | 2.7321 | 2.5864 | 3.9569 | 3.3320 | Cl6 | 2.7321 | 1.7214 | 3.9569 | 2.5864 | 3.3320 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.048 | C1 | C2 | Cl6 | 125.131 | |
C2 | C1 | F3 | 120.048 | C2 | C1 | Cl5 | 125.131 | |
F3 | C1 | Cl5 | 114.821 | F4 | C2 | Cl6 | 114.821 |