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 | -1195.019177 |
Energy at 298.15K | -1195.012383 |
HF Energy | -1193.516951 |
Nuclear repulsion energy | 355.843661 |
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 | 1987 | 1873 | 269.75 | |||
2 | A1 | 1152 | 1085 | 226.18 | |||
3 | A1 | 684 | 645 | 4.52 | |||
4 | A1 | 472 | 445 | 0.58 | |||
5 | A1 | 281 | 265 | 0.04 | |||
6 | A2 | 174 | 164 | 0.00 | |||
7 | B1 | 720 | 678 | 22.25 | |||
8 | B1 | 370 | 349 | 0.23 | |||
9 | B2 | 1515 | 1427 | 151.13 | |||
10 | B2 | 1094 | 1030 | 120.89 | |||
11 | B2 | 504 | 475 | 0.70 | |||
12 | B2 | 206 | 194 | 3.11 |
A | B | C |
---|---|---|
0.08553 | 0.07328 | 0.03946 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.093 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.097 | 1.831 |
F4 | 0.000 | -1.097 | 1.831 |
Cl5 | 0.000 | 1.471 | -1.119 |
Cl6 | 0.000 | -1.471 | -1.119 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3356 | 1.3219 | 1.3219 | 2.6569 | 2.6569 | C2 | 1.3356 | 2.3458 | 2.3458 | 1.7128 | 1.7128 | F3 | 1.3219 | 2.3458 | 2.1932 | 2.9742 | 3.9115 | F4 | 1.3219 | 2.3458 | 2.1932 | 3.9115 | 2.9742 | Cl5 | 2.6569 | 1.7128 | 2.9742 | 3.9115 | 2.9427 | Cl6 | 2.6569 | 1.7128 | 3.9115 | 2.9742 | 2.9427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.241 | C1 | C2 | Cl6 | 121.241 | |
C2 | C1 | F3 | 124.297 | C2 | C1 | F4 | 124.297 | |
F3 | C1 | F4 | 111.405 | Cl5 | C2 | Cl6 | 117.517 |