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 | -1195.997713 |
Energy at 298.15K | -1195.998297 |
HF Energy | -1195.577000 |
Nuclear repulsion energy | 352.461528 |
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 | 1761 | 1683 | 17.20 | |||
2 | A1 | 1178 | 1126 | 320.43 | |||
3 | A1 | 570 | 545 | 0.66 | |||
4 | A1 | 334 | 319 | 2.43 | |||
5 | A1 | 169 | 162 | 1.05 | |||
6 | A2 | 567 | 541 | 0.00 | |||
7 | A2 | 149 | 142 | 0.00 | |||
8 | B1 | 349 | 333 | 0.24 | |||
9 | B2 | 1217 | 1163 | 30.09 | |||
10 | B2 | 969 | 926 | 168.00 | |||
11 | B2 | 435 | 416 | 0.13 | |||
12 | B2 | 419 | 400 | 0.38 |
A | B | C |
---|---|---|
0.10300 | 0.06276 | 0.03900 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 0.414 |
C2 | 0.000 | -0.665 | 0.414 |
F3 | 0.000 | 1.329 | 1.565 |
F4 | 0.000 | -1.329 | 1.565 |
Cl5 | 0.000 | 1.652 | -0.975 |
Cl6 | 0.000 | -1.652 | -0.975 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3306 | 1.3286 | 2.3028 | 1.7040 | 2.7017 | C2 | 1.3306 | 2.3028 | 1.3286 | 2.7017 | 1.7040 | F3 | 1.3286 | 2.3028 | 2.6586 | 2.5604 | 3.9166 | F4 | 2.3028 | 1.3286 | 2.6586 | 3.9166 | 2.5604 | Cl5 | 1.7040 | 2.7017 | 2.5604 | 3.9166 | 3.3038 | Cl6 | 2.7017 | 1.7040 | 3.9166 | 2.5604 | 3.3038 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.986 | C1 | C2 | Cl6 | 125.381 | |
C2 | C1 | F3 | 119.986 | C2 | C1 | Cl5 | 125.381 | |
F3 | C1 | Cl5 | 114.633 | F4 | C2 | Cl6 | 114.633 |