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 | -1194.490446 |
Energy at 298.15K | -1194.490940 |
HF Energy | -1193.522693 |
Nuclear repulsion energy | 351.020881 |
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 | 1792 | 1792 | ||||
2 | A1 | 1032 | 1032 | ||||
3 | A1 | 617 | 617 | ||||
4 | A1 | 433 | 433 | ||||
5 | A1 | 264 | 264 | ||||
6 | A2 | 152 | 152 | ||||
7 | B1 | 533 | 533 | ||||
8 | B1 | 306 | 306 | ||||
9 | B2 | 1330 | 1330 | ||||
10 | B2 | 1010 | 1010 | ||||
11 | B2 | 454 | 454 | ||||
12 | B2 | 188 | 188 |
A | B | C |
---|---|---|
0.08465 | 0.07247 | 0.03905 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.095 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.100 | 1.842 |
F4 | 0.000 | -1.100 | 1.842 |
Cl5 | 0.000 | 1.480 | -1.125 |
Cl6 | 0.000 | -1.480 | -1.125 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3384 | 1.3301 | 1.3301 | 2.6683 | 2.6683 | C2 | 1.3384 | 2.3581 | 2.3581 | 1.7226 | 1.7226 | F3 | 1.3301 | 2.3581 | 2.2009 | 2.9917 | 3.9324 | F4 | 1.3301 | 2.3581 | 2.2009 | 3.9324 | 2.9917 | Cl5 | 2.6683 | 1.7226 | 2.9917 | 3.9324 | 2.9593 | Cl6 | 2.6683 | 1.7226 | 3.9324 | 2.9917 | 2.9593 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.799 | C1 | C2 | Cl6 | 120.799 | |
C2 | C1 | F3 | 124.175 | C2 | C1 | F4 | 124.175 | |
F3 | C1 | F4 | 111.650 | Cl5 | C2 | Cl6 | 118.403 |