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 | -1195.079419 |
Energy at 298.15K | -1195.079985 |
HF Energy | -1193.687946 |
Nuclear repulsion energy | 352.339238 |
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 | 1751 | 1686 | ||||
2 | A1 | 1187 | 1143 | ||||
3 | A1 | 570 | 549 | ||||
4 | A1 | 332 | 319 | ||||
5 | A1 | 168 | 162 | ||||
6 | A2 | 553 | 532 | ||||
7 | A2 | 148 | 143 | ||||
8 | B1 | 346 | 334 | ||||
9 | B2 | 1225 | 1180 | ||||
10 | B2 | 971 | 935 | ||||
11 | B2 | 434 | 417 | ||||
12 | B2 | 418 | 403 |
A | B | C |
---|---|---|
0.10276 | 0.06283 | 0.03899 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.668 | 0.415 |
C2 | 0.000 | -0.668 | 0.415 |
F3 | 0.000 | 1.331 | 1.567 |
F4 | 0.000 | -1.331 | 1.567 |
Cl5 | 0.000 | 1.650 | -0.976 |
Cl6 | 0.000 | -1.650 | -0.976 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3353 | 1.3297 | 2.3069 | 1.7023 | 2.7025 | C2 | 1.3353 | 2.3069 | 1.3297 | 2.7025 | 1.7023 | F3 | 1.3297 | 2.3069 | 2.6614 | 2.5631 | 3.9179 | F4 | 2.3069 | 1.3297 | 2.6614 | 3.9179 | 2.5631 | Cl5 | 1.7023 | 2.7025 | 2.5631 | 3.9179 | 3.2993 | Cl6 | 2.7025 | 1.7023 | 3.9179 | 2.5631 | 3.2993 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.910 | C1 | C2 | Cl6 | 125.231 | |
C2 | C1 | F3 | 119.910 | C2 | C1 | Cl5 | 125.231 | |
F3 | C1 | Cl5 | 114.858 | F4 | C2 | Cl6 | 114.858 |