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 | -1195.683321 |
Energy at 298.15K | -1195.683837 |
HF Energy | -1195.389539 |
Nuclear repulsion energy | 350.785337 |
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 | 1782 | 1690 | 13.04 | |||
2 | A1 | 1200 | 1138 | 312.83 | |||
3 | A1 | 570 | 541 | 1.31 | |||
4 | A1 | 332 | 315 | 2.57 | |||
5 | A1 | 169 | 160 | 1.29 | |||
6 | A2 | 525 | 498 | 0.00 | |||
7 | A2 | 149 | 141 | 0.00 | |||
8 | B1 | 347 | 329 | 0.98 | |||
9 | B2 | 1246 | 1182 | 22.18 | |||
10 | B2 | 970 | 920 | 175.94 | |||
11 | B2 | 436 | 414 | 0.08 | |||
12 | B2 | 418 | 396 | 0.54 |
A | B | C |
---|---|---|
0.10239 | 0.06189 | 0.03857 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.668 | 0.410 |
C2 | 0.000 | -0.668 | 0.410 |
F3 | 0.000 | 1.324 | 1.572 |
F4 | 0.000 | -1.324 | 1.572 |
Cl5 | 0.000 | 1.670 | -0.977 |
Cl6 | 0.000 | -1.670 | -0.977 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3356 | 1.3349 | 2.3063 | 1.7107 | 2.7180 | C2 | 1.3356 | 2.3063 | 1.3349 | 2.7180 | 1.7107 | F3 | 1.3349 | 2.3063 | 2.6483 | 2.5722 | 3.9321 | F4 | 2.3063 | 1.3349 | 2.6483 | 3.9321 | 2.5722 | Cl5 | 1.7107 | 2.7180 | 2.5722 | 3.9321 | 3.3400 | Cl6 | 2.7180 | 1.7107 | 3.9321 | 2.5722 | 3.3400 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.452 | C1 | C2 | Cl6 | 125.861 | |
C2 | C1 | F3 | 119.452 | C2 | C1 | Cl5 | 125.861 | |
F3 | C1 | Cl5 | 114.687 | F4 | C2 | Cl6 | 114.687 |