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 | -1193.886360 |
Energy at 298.15K | -1193.886711 |
HF Energy | -1193.352350 |
Nuclear repulsion energy | 338.810890 |
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 | 1710 | 4.72 | |||
2 | A1 | 1123 | 1078 | 192.41 | |||
3 | A1 | 509 | 488 | 0.68 | |||
4 | A1 | 312 | 300 | 3.26 | |||
5 | A1 | 162 | 156 | 1.87 | |||
6 | A2 | 547 | 525 | 0.00 | |||
7 | A2 | 143 | 138 | 0.00 | |||
8 | B1 | 325 | 312 | 4.68 | |||
9 | B2 | 1188 | 1140 | 1.57 | |||
10 | B2 | 901 | 864 | 120.82 | |||
11 | B2 | 413 | 397 | 0.02 | |||
12 | B2 | 382 | 367 | 3.01 |
A | B | C |
---|---|---|
0.09527 | 0.05784 | 0.03599 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.669 | 0.425 |
C2 | 0.000 | -0.669 | 0.425 |
F3 | 0.000 | 1.359 | 1.630 |
F4 | 0.000 | -1.359 | 1.630 |
Cl5 | 0.000 | 1.735 | -1.013 |
Cl6 | 0.000 | -1.735 | -1.013 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3386 | 1.3880 | 2.3590 | 1.7895 | 2.8013 | C2 | 1.3386 | 2.3590 | 1.3880 | 2.8013 | 1.7895 | F3 | 1.3880 | 2.3590 | 2.7179 | 2.6688 | 4.0686 | F4 | 2.3590 | 1.3880 | 2.7179 | 4.0686 | 2.6688 | Cl5 | 1.7895 | 2.8013 | 2.6688 | 4.0686 | 3.4699 | Cl6 | 2.8013 | 1.7895 | 4.0686 | 2.6688 | 3.4699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.793 | C1 | C2 | Cl6 | 126.547 | |
C2 | C1 | F3 | 119.793 | C2 | C1 | Cl5 | 126.547 | |
F3 | C1 | Cl5 | 113.660 | F4 | C2 | Cl6 | 113.660 |