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 | -1194.529016 |
Energy at 298.15K | -1194.529562 |
HF Energy | -1193.571510 |
Nuclear repulsion energy | 349.899521 |
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 | 1794 | 1709 | ||||
2 | A1 | 1037 | 988 | ||||
3 | A1 | 626 | 596 | ||||
4 | A1 | 433 | 413 | ||||
5 | A1 | 256 | 244 | ||||
6 | A2 | 155 | 148 | ||||
7 | B1 | 574 | 547 | ||||
8 | B1 | 318 | 303 | ||||
9 | B2 | 1367 | 1303 | ||||
10 | B2 | 1000 | 953 | ||||
11 | B2 | 458 | 436 | ||||
12 | B2 | 183 | 175 |
A | B | C |
---|---|---|
0.08392 | 0.07198 | 0.03875 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.107 |
C2 | 0.000 | 0.000 | -0.241 |
F3 | 0.000 | 1.095 | 1.846 |
F4 | 0.000 | -1.095 | 1.846 |
Cl5 | 0.000 | 1.490 | -1.130 |
Cl6 | 0.000 | -1.490 | -1.130 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3477 | 1.3212 | 1.3212 | 2.6878 | 2.6878 | C2 | 1.3477 | 2.3569 | 2.3569 | 1.7354 | 1.7354 | F3 | 1.3212 | 2.3569 | 2.1898 | 3.0024 | 3.9423 | F4 | 1.3212 | 2.3569 | 2.1898 | 3.9423 | 3.0024 | Cl5 | 2.6878 | 1.7354 | 3.0024 | 3.9423 | 2.9807 | Cl6 | 2.6878 | 1.7354 | 3.9423 | 3.0024 | 2.9807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.818 | C1 | C2 | Cl6 | 120.818 | |
C2 | C1 | F3 | 124.035 | C2 | C1 | F4 | 124.035 | |
F3 | C1 | F4 | 111.930 | Cl5 | C2 | Cl6 | 118.363 |