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 | -1194.395233 |
Energy at 298.15K | -1194.395782 |
HF Energy | -1193.502257 |
Nuclear repulsion energy | 351.398190 |
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 | 1784 | 1681 | 11.51 | |||
2 | A1 | 1217 | 1147 | 301.18 | |||
3 | A1 | 582 | 548 | 0.56 | |||
4 | A1 | 335 | 315 | 2.51 | |||
5 | A1 | 171 | 161 | 1.25 | |||
6 | A2 | 523 | 493 | 0.00 | |||
7 | A2 | 151 | 142 | 0.00 | |||
8 | B1 | 348 | 328 | 1.09 | |||
9 | B2 | 1258 | 1185 | 14.17 | |||
10 | B2 | 987 | 930 | 168.82 | |||
11 | B2 | 443 | 417 | 0.20 | |||
12 | B2 | 425 | 400 | 0.92 |
A | B | C |
---|---|---|
0.10268 | 0.06217 | 0.03872 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.669 | 0.402 |
C2 | 0.000 | -0.669 | 0.402 |
F3 | 0.000 | 1.321 | 1.572 |
F4 | 0.000 | -1.321 | 1.572 |
Cl5 | 0.000 | 1.666 | -0.974 |
Cl6 | 0.000 | -1.666 | -0.974 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3383 | 1.3400 | 2.3090 | 1.6990 | 2.7102 | C2 | 1.3383 | 2.3090 | 1.3400 | 2.7102 | 1.6990 | F3 | 1.3400 | 2.3090 | 2.6423 | 2.5698 | 3.9252 | F4 | 2.3090 | 1.3400 | 2.6423 | 3.9252 | 2.5698 | Cl5 | 1.6990 | 2.7102 | 2.5698 | 3.9252 | 3.3316 | Cl6 | 2.7102 | 1.6990 | 3.9252 | 2.5698 | 3.3316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.114 | C1 | C2 | Cl6 | 125.917 | |
C2 | C1 | F3 | 119.114 | C2 | C1 | Cl5 | 125.917 | |
F3 | C1 | Cl5 | 114.969 | F4 | C2 | Cl6 | 114.969 |