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 | -1194.471505 |
Energy at 298.15K | -1194.472119 |
HF Energy | -1193.572300 |
Nuclear repulsion energy | 351.312091 |
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 | 1803 | 1717 | 152.26 | |||
2 | A1 | 1052 | 1002 | 179.65 | |||
3 | A1 | 636 | 606 | 3.33 | |||
4 | A1 | 442 | 421 | 0.77 | |||
5 | A1 | 261 | 249 | 0.10 | |||
6 | A2 | 158 | 151 | 0.00 | |||
7 | B1 | 601 | 572 | 9.61 | |||
8 | B1 | 326 | 310 | 0.10 | |||
9 | B2 | 1376 | 1311 | 149.09 | |||
10 | B2 | 1021 | 972 | 119.66 | |||
11 | B2 | 465 | 443 | 0.44 | |||
12 | B2 | 186 | 177 | 2.44 |
A | B | C |
---|---|---|
0.08467 | 0.07253 | 0.03907 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.103 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.093 | 1.839 |
F4 | 0.000 | -1.093 | 1.839 |
Cl5 | 0.000 | 1.483 | -1.125 |
Cl6 | 0.000 | -1.483 | -1.125 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3462 | 1.3175 | 1.3175 | 2.6765 | 2.6765 | C2 | 1.3462 | 2.3517 | 2.3517 | 1.7252 | 1.7252 | F3 | 1.3175 | 2.3517 | 2.1851 | 2.9902 | 3.9270 | F4 | 1.3175 | 2.3517 | 2.1851 | 3.9270 | 2.9902 | Cl5 | 2.6765 | 1.7252 | 2.9902 | 3.9270 | 2.9653 | Cl6 | 2.6765 | 1.7252 | 3.9270 | 2.9902 | 2.9653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.752 | C1 | C2 | Cl6 | 120.752 | |
C2 | C1 | F3 | 123.978 | C2 | C1 | F4 | 123.978 | |
F3 | C1 | F4 | 112.044 | Cl5 | C2 | Cl6 | 118.497 |