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 | -1194.520853 |
Energy at 298.15K | -1194.521484 |
HF Energy | -1193.572919 |
Nuclear repulsion energy | 351.172132 |
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 | 1841 | 1841 | 159.00 | |||
2 | A1 | 1060 | 1060 | 186.73 | |||
3 | A1 | 638 | 638 | 3.52 | |||
4 | A1 | 441 | 441 | 0.84 | |||
5 | A1 | 260 | 260 | 0.09 | |||
6 | A2 | 159 | 159 | 0.00 | |||
7 | B1 | 611 | 611 | 10.50 | |||
8 | B1 | 330 | 330 | 0.00 | |||
9 | B2 | 1395 | 1395 | 142.61 | |||
10 | B2 | 1021 | 1021 | 110.56 | |||
11 | B2 | 466 | 466 | 0.47 | |||
12 | B2 | 187 | 187 | 2.63 |
A | B | C |
---|---|---|
0.08458 | 0.07244 | 0.03902 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.102 |
C2 | 0.000 | 0.000 | -0.238 |
F3 | 0.000 | 1.090 | 1.840 |
F4 | 0.000 | -1.090 | 1.840 |
Cl5 | 0.000 | 1.485 | -1.127 |
Cl6 | 0.000 | -1.485 | -1.127 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3397 | 1.3160 | 1.3160 | 2.6783 | 2.6783 | C2 | 1.3397 | 2.3461 | 2.3461 | 1.7308 | 1.7308 | F3 | 1.3160 | 2.3461 | 2.1792 | 2.9932 | 3.9282 | F4 | 1.3160 | 2.3461 | 2.1792 | 3.9282 | 2.9932 | Cl5 | 2.6783 | 1.7308 | 2.9932 | 3.9282 | 2.9698 | Cl6 | 2.6783 | 1.7308 | 3.9282 | 2.9932 | 2.9698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.916 | C1 | C2 | Cl6 | 120.916 | |
C2 | C1 | F3 | 124.110 | C2 | C1 | F4 | 124.110 | |
F3 | C1 | F4 | 111.780 | Cl5 | C2 | Cl6 | 118.168 |