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 | -1194.905997 |
Energy at 298.15K | -1194.906655 |
HF Energy | -1193.697964 |
Nuclear repulsion energy | 353.789506 |
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 | 1838 | 1730 | 173.17 | |||
2 | A1 | 1072 | 1009 | 175.65 | |||
3 | A1 | 645 | 607 | 3.52 | |||
4 | A1 | 445 | 418 | 0.91 | |||
5 | A1 | 260 | 245 | 0.09 | |||
6 | A2 | 160 | 150 | 0.00 | |||
7 | B1 | 615 | 579 | 6.72 | |||
8 | B1 | 332 | 313 | 0.02 | |||
9 | B2 | 1395 | 1313 | 138.09 | |||
10 | B2 | 1023 | 963 | 107.35 | |||
11 | B2 | 469 | 442 | 0.32 | |||
12 | B2 | 189 | 178 | 2.27 |
A | B | C |
---|---|---|
0.08592 | 0.07347 | 0.03960 |
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 | -0.234 |
F3 | 0.000 | 1.081 | 1.827 |
F4 | 0.000 | -1.081 | 1.827 |
Cl5 | 0.000 | 1.473 | -1.119 |
Cl6 | 0.000 | -1.473 | -1.119 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3274 | 1.3071 | 1.3071 | 2.6578 | 2.6578 | C2 | 1.3274 | 2.3281 | 2.3281 | 1.7184 | 1.7184 | F3 | 1.3071 | 2.3281 | 2.1625 | 2.9724 | 3.8996 | F4 | 1.3071 | 2.3281 | 2.1625 | 3.8996 | 2.9724 | Cl5 | 2.6578 | 1.7184 | 2.9724 | 3.8996 | 2.9464 | Cl6 | 2.6578 | 1.7184 | 3.8996 | 2.9724 | 2.9464 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.987 | C1 | C2 | Cl6 | 120.987 | |
C2 | C1 | F3 | 124.182 | C2 | C1 | F4 | 124.182 | |
F3 | C1 | F4 | 111.636 | Cl5 | C2 | Cl6 | 118.026 |