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 | -1194.990567 |
Energy at 298.15K | -1194.991117 |
HF Energy | -1193.701198 |
Nuclear repulsion energy | 352.693672 |
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 | 1786 | 1732 | ||||
2 | A1 | 1044 | 1012 | ||||
3 | A1 | 628 | 609 | ||||
4 | A1 | 435 | 422 | ||||
5 | A1 | 255 | 247 | ||||
6 | A2 | 155 | 150 | ||||
7 | B1 | 571 | 554 | ||||
8 | B1 | 315 | 305 | ||||
9 | B2 | 1347 | 1307 | ||||
10 | B2 | 998 | 968 | ||||
11 | B2 | 459 | 445 | ||||
12 | B2 | 183 | 177 |
A | B | C |
---|---|---|
0.08543 | 0.07303 | 0.03937 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.096 |
C2 | 0.000 | 0.000 | -0.238 |
F3 | 0.000 | 1.087 | 1.833 |
F4 | 0.000 | -1.087 | 1.833 |
Cl5 | 0.000 | 1.476 | -1.122 |
Cl6 | 0.000 | -1.476 | -1.122 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3341 | 1.3139 | 1.3139 | 2.6640 | 2.6640 | C2 | 1.3341 | 2.3397 | 2.3397 | 1.7205 | 1.7205 | F3 | 1.3139 | 2.3397 | 2.1745 | 2.9808 | 3.9122 | F4 | 1.3139 | 2.3397 | 2.1745 | 3.9122 | 2.9808 | Cl5 | 2.6640 | 1.7205 | 2.9808 | 3.9122 | 2.9525 | Cl6 | 2.6640 | 1.7205 | 3.9122 | 2.9808 | 2.9525 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.901 | C1 | C2 | Cl6 | 120.901 | |
C2 | C1 | F3 | 124.158 | C2 | C1 | F4 | 124.158 | |
F3 | C1 | F4 | 111.683 | Cl5 | C2 | Cl6 | 118.199 |