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 | -1194.747893 |
Energy at 298.15K | -1194.748513 |
HF Energy | -1193.622220 |
Nuclear repulsion energy | 352.265075 |
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 | 1762 | 1671 | 16.57 | |||
2 | A1 | 1205 | 1143 | 333.92 | |||
3 | A1 | 582 | 553 | 0.29 | |||
4 | A1 | 340 | 323 | 2.76 | |||
5 | A1 | 176 | 167 | 1.29 | |||
6 | A2 | 549 | 521 | 0.00 | |||
7 | A2 | 149 | 141 | 0.00 | |||
8 | B1 | 352 | 334 | 0.37 | |||
9 | B2 | 1241 | 1177 | 18.18 | |||
10 | B2 | 989 | 938 | 185.49 | |||
11 | B2 | 441 | 418 | 0.42 | |||
12 | B2 | 430 | 408 | 0.49 |
A | B | C |
---|---|---|
0.10306 | 0.06257 | 0.03894 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.670 | 0.411 |
C2 | 0.000 | -0.670 | 0.411 |
F3 | 0.000 | 1.328 | 1.566 |
F4 | 0.000 | -1.328 | 1.566 |
Cl5 | 0.000 | 1.655 | -0.974 |
Cl6 | 0.000 | -1.655 | -0.974 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3399 | 1.3298 | 2.3083 | 1.6993 | 2.7061 | C2 | 1.3399 | 2.3083 | 1.3298 | 2.7061 | 1.6993 | F3 | 1.3298 | 2.3083 | 2.6567 | 2.5609 | 3.9182 | F4 | 2.3083 | 1.3298 | 2.6567 | 3.9182 | 2.5609 | Cl5 | 1.6993 | 2.7061 | 2.5609 | 3.9182 | 3.3102 | Cl6 | 2.7061 | 1.6993 | 3.9182 | 2.5609 | 3.3102 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.675 | C1 | C2 | Cl6 | 125.432 | |
C2 | C1 | F3 | 119.675 | C2 | C1 | Cl5 | 125.432 | |
F3 | C1 | Cl5 | 114.893 | F4 | C2 | Cl6 | 114.893 |