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 | -1194.407660 |
Energy at 298.15K | -1194.408230 |
HF Energy | -1193.516353 |
Nuclear repulsion energy | 351.039626 |
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 | 1822 | 1696 | 13.18 | |||
2 | A1 | 1216 | 1131 | 322.68 | |||
3 | A1 | 583 | 543 | 0.06 | |||
4 | A1 | 339 | 315 | 2.95 | |||
5 | A1 | 172 | 160 | 1.10 | |||
6 | A2 | 531 | 494 | 0.00 | |||
7 | A2 | 147 | 136 | 0.00 | |||
8 | B1 | 342 | 318 | 1.06 | |||
9 | B2 | 1257 | 1170 | 18.50 | |||
10 | B2 | 993 | 924 | 172.92 | |||
11 | B2 | 443 | 412 | 0.39 | |||
12 | B2 | 425 | 396 | 1.28 |
A | B | C |
---|---|---|
0.10306 | 0.06172 | 0.03860 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.667 | 0.402 |
C2 | 0.000 | -0.667 | 0.402 |
F3 | 0.000 | 1.326 | 1.569 |
F4 | 0.000 | -1.326 | 1.569 |
Cl5 | 0.000 | 1.673 | -0.973 |
Cl6 | 0.000 | -1.673 | -0.973 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3338 | 1.3405 | 2.3094 | 1.7030 | 2.7133 | C2 | 1.3338 | 2.3094 | 1.3405 | 2.7133 | 1.7030 | F3 | 1.3405 | 2.3094 | 2.6514 | 2.5653 | 3.9307 | F4 | 2.3094 | 1.3405 | 2.6514 | 3.9307 | 2.5653 | Cl5 | 1.7030 | 2.7133 | 2.5653 | 3.9307 | 3.3453 | Cl6 | 2.7133 | 1.7030 | 3.9307 | 2.5653 | 3.3453 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.437 | C1 | C2 | Cl6 | 126.198 | |
C2 | C1 | F3 | 119.437 | C2 | C1 | Cl5 | 126.198 | |
F3 | C1 | Cl5 | 114.365 | F4 | C2 | Cl6 | 114.365 |