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 | -1194.604194 |
Energy at 298.15K | -1194.604803 |
HF Energy | -1193.622407 |
Nuclear repulsion energy | 351.369484 |
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 | 1796 | 1714 | 16.06 | |||
2 | A1 | 1208 | 1153 | 318.69 | |||
3 | A1 | 576 | 550 | 0.27 | |||
4 | A1 | 340 | 324 | 2.95 | |||
5 | A1 | 175 | 167 | 1.35 | |||
6 | A2 | 550 | 525 | 0.00 | |||
7 | A2 | 149 | 142 | 0.00 | |||
8 | B1 | 351 | 335 | 0.79 | |||
9 | B2 | 1250 | 1193 | 21.02 | |||
10 | B2 | 986 | 940 | 183.02 | |||
11 | B2 | 438 | 418 | 0.34 | |||
12 | B2 | 426 | 407 | 0.71 |
A | B | C |
---|---|---|
0.10278 | 0.06209 | 0.03871 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.668 | 0.413 |
C2 | 0.000 | -0.668 | 0.413 |
F3 | 0.000 | 1.329 | 1.567 |
F4 | 0.000 | -1.329 | 1.567 |
Cl5 | 0.000 | 1.664 | -0.976 |
Cl6 | 0.000 | -1.664 | -0.976 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3361 | 1.3302 | 2.3068 | 1.7090 | 2.7143 | C2 | 1.3361 | 2.3068 | 1.3302 | 2.7143 | 1.7090 | F3 | 1.3302 | 2.3068 | 2.6584 | 2.5650 | 3.9277 | F4 | 2.3068 | 1.3302 | 2.6584 | 3.9277 | 2.5650 | Cl5 | 1.7090 | 2.7143 | 2.5650 | 3.9277 | 3.3280 | Cl6 | 2.7143 | 1.7090 | 3.9277 | 2.5650 | 3.3280 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.802 | C1 | C2 | Cl6 | 125.646 | |
C2 | C1 | F3 | 119.802 | C2 | C1 | Cl5 | 125.646 | |
F3 | C1 | Cl5 | 114.552 | F4 | C2 | Cl6 | 114.552 |