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 | -1194.236065 |
Energy at 298.15K | -1194.236789 |
HF Energy | -1193.504223 |
Nuclear repulsion energy | 353.291793 |
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 | 1911 | 1769 | 12.32 | |||
2 | A1 | 1277 | 1182 | 314.80 | |||
3 | A1 | 603 | 558 | 0.38 | |||
4 | A1 | 350 | 324 | 3.00 | |||
5 | A1 | 178 | 164 | 1.40 | |||
6 | A2 | 597 | 552 | 0.00 | |||
7 | A2 | 160 | 148 | 0.00 | |||
8 | B1 | 373 | 346 | 2.17 | |||
9 | B2 | 1322 | 1224 | 25.08 | |||
10 | B2 | 1029 | 953 | 191.71 | |||
11 | B2 | 459 | 425 | 0.27 | |||
12 | B2 | 438 | 406 | 1.01 |
A | B | C |
---|---|---|
0.10430 | 0.06251 | 0.03909 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.660 | 0.403 |
C2 | 0.000 | -0.660 | 0.403 |
F3 | 0.000 | 1.311 | 1.559 |
F4 | 0.000 | -1.311 | 1.559 |
Cl5 | 0.000 | 1.665 | -0.967 |
Cl6 | 0.000 | -1.665 | -0.967 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3204 | 1.3268 | 2.2853 | 1.6989 | 2.6988 | C2 | 1.3204 | 2.2853 | 1.3268 | 2.6988 | 1.6989 | F3 | 1.3268 | 2.2853 | 2.6220 | 2.5507 | 3.9036 | F4 | 2.2853 | 1.3268 | 2.6220 | 3.9036 | 2.5507 | Cl5 | 1.6989 | 2.6988 | 2.5507 | 3.9036 | 3.3302 | Cl6 | 2.6988 | 1.6989 | 3.9036 | 2.5507 | 3.3302 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.375 | C1 | C2 | Cl6 | 126.263 | |
C2 | C1 | F3 | 119.375 | C2 | C1 | Cl5 | 126.263 | |
F3 | C1 | Cl5 | 114.362 | F4 | C2 | Cl6 | 114.362 |