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 | -1194.492954 |
Energy at 298.15K | -1194.493575 |
HF Energy | -1193.572475 |
Nuclear repulsion energy | 351.580136 |
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 | 1806 | 1716 | 152.53 | |||
2 | A1 | 1053 | 1001 | 179.75 | |||
3 | A1 | 637 | 606 | 3.29 | |||
4 | A1 | 442 | 420 | 0.77 | |||
5 | A1 | 261 | 248 | 0.11 | |||
6 | A2 | 159 | 151 | 0.00 | |||
7 | B1 | 604 | 574 | 9.63 | |||
8 | B1 | 328 | 311 | 0.09 | |||
9 | B2 | 1377 | 1309 | 149.34 | |||
10 | B2 | 1022 | 972 | 119.23 | |||
11 | B2 | 466 | 443 | 0.43 | |||
12 | B2 | 186 | 177 | 2.45 |
A | B | C |
---|---|---|
0.08481 | 0.07264 | 0.03913 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.102 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.092 | 1.838 |
F4 | 0.000 | -1.092 | 1.838 |
Cl5 | 0.000 | 1.481 | -1.125 |
Cl6 | 0.000 | -1.481 | -1.125 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3452 | 1.3169 | 1.3169 | 2.6742 | 2.6742 | C2 | 1.3452 | 2.3503 | 2.3503 | 1.7236 | 1.7236 | F3 | 1.3169 | 2.3503 | 2.1839 | 2.9880 | 3.9241 | F4 | 1.3169 | 2.3503 | 2.1839 | 3.9241 | 2.9880 | Cl5 | 2.6742 | 1.7236 | 2.9880 | 3.9241 | 2.9627 | Cl6 | 2.6742 | 1.7236 | 3.9241 | 2.9880 | 2.9627 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.748 | C1 | C2 | Cl6 | 120.748 | |
C2 | C1 | F3 | 123.984 | C2 | C1 | F4 | 123.984 | |
F3 | C1 | F4 | 112.032 | Cl5 | C2 | Cl6 | 118.504 |