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 | -1194.369768 |
Energy at 298.15K | -1194.370362 |
HF Energy | -1193.513985 |
Nuclear repulsion energy | 352.482978 |
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 | 1818 | 1714 | 130.80 | |||
2 | A1 | 1062 | 1002 | 161.50 | |||
3 | A1 | 632 | 596 | 2.74 | |||
4 | A1 | 443 | 417 | 1.05 | |||
5 | A1 | 269 | 254 | 0.11 | |||
6 | A2 | 158 | 149 | 0.00 | |||
7 | B1 | 576 | 543 | 9.96 | |||
8 | B1 | 331 | 312 | 0.01 | |||
9 | B2 | 1385 | 1306 | 130.83 | |||
10 | B2 | 1036 | 977 | 119.70 | |||
11 | B2 | 466 | 439 | 0.41 | |||
12 | B2 | 191 | 181 | 2.48 |
A | B | C |
---|---|---|
0.08533 | 0.07312 | 0.03938 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.094 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.098 | 1.833 |
F4 | 0.000 | -1.098 | 1.833 |
Cl5 | 0.000 | 1.473 | -1.121 |
Cl6 | 0.000 | -1.473 | -1.121 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3371 | 1.3235 | 1.3235 | 2.6597 | 2.6597 | C2 | 1.3371 | 2.3486 | 2.3486 | 1.7146 | 1.7146 | F3 | 1.3235 | 2.3486 | 2.1956 | 2.9774 | 3.9158 | F4 | 1.3235 | 2.3486 | 2.1956 | 3.9158 | 2.9774 | Cl5 | 2.6597 | 1.7146 | 2.9774 | 3.9158 | 2.9463 | Cl6 | 2.6597 | 1.7146 | 3.9158 | 2.9774 | 2.9463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.776 | C1 | C2 | Cl6 | 120.776 | |
C2 | C1 | F3 | 123.954 | C2 | C1 | F4 | 123.954 | |
F3 | C1 | F4 | 112.093 | Cl5 | C2 | Cl6 | 118.448 |