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 | -1156.967560 |
Energy at 298.15K | |
HF Energy | -1155.858396 |
Nuclear repulsion energy | 303.995989 |
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 | 1136 | 1136 | ||||
2 | A1 | 673 | 673 | ||||
3 | A1 | 460 | 460 | ||||
4 | A1 | 263 | 263 | ||||
5 | A2 | 323 | 323 | ||||
6 | B1 | 923 | 923 | ||||
7 | B1 | 440 | 440 | ||||
8 | B2 | 1205 | 1205 | ||||
9 | B2 | 439 | 439 |
A | B | C |
---|---|---|
0.13685 | 0.08737 | 0.07395 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.339 |
F2 | 0.000 | 1.077 | 1.122 |
F3 | 0.000 | -1.077 | 1.122 |
Cl4 | 1.459 | 0.000 | -0.654 |
Cl5 | -1.459 | 0.000 | -0.654 |
C1 | F2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3316 | 1.3316 | 1.7647 | 1.7647 | F2 | 1.3316 | 2.1540 | 2.5382 | 2.5382 | F3 | 1.3316 | 2.1540 | 2.5382 | 2.5382 | Cl4 | 1.7647 | 2.5382 | 2.5382 | 2.9179 | Cl5 | 1.7647 | 2.5382 | 2.5382 | 2.9179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 107.958 | F2 | C1 | Cl4 | 109.321 | |
F2 | C1 | Cl5 | 109.321 | F3 | C1 | Cl4 | 109.321 | |
F3 | C1 | Cl5 | 109.321 | Cl4 | C1 | Cl5 | 111.529 |