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 | -1195.077850 |
Energy at 298.15K | -1195.078469 |
HF Energy | -1193.697727 |
Nuclear repulsion energy | 353.834493 |
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 | 1809 | 1733 | ||||
2 | A1 | 1058 | 1014 | ||||
3 | A1 | 639 | 612 | ||||
4 | A1 | 441 | 423 | ||||
5 | A1 | 258 | 247 | ||||
6 | A2 | 157 | 151 | ||||
7 | B1 | 599 | 574 | ||||
8 | B1 | 330 | 316 | ||||
9 | B2 | 1373 | 1315 | ||||
10 | B2 | 1009 | 967 | ||||
11 | B2 | 464 | 445 | ||||
12 | B2 | 186 | 178 |
A | B | C |
---|---|---|
0.08592 | 0.07354 | 0.03963 |
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 | -0.236 |
F3 | 0.000 | 1.083 | 1.827 |
F4 | 0.000 | -1.083 | 1.827 |
Cl5 | 0.000 | 1.472 | -1.118 |
Cl6 | 0.000 | -1.472 | -1.118 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3292 | 1.3085 | 1.3085 | 2.6564 | 2.6564 | C2 | 1.3292 | 2.3302 | 2.3302 | 1.7162 | 1.7162 | F3 | 1.3085 | 2.3302 | 2.1669 | 2.9704 | 3.8992 | F4 | 1.3085 | 2.3302 | 2.1669 | 3.8992 | 2.9704 | Cl5 | 2.6564 | 1.7162 | 2.9704 | 3.8992 | 2.9446 | Cl6 | 2.6564 | 1.7162 | 3.8992 | 2.9704 | 2.9446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.922 | C1 | C2 | Cl6 | 120.922 | |
C2 | C1 | F3 | 124.107 | C2 | C1 | F4 | 124.107 | |
F3 | C1 | F4 | 111.787 | Cl5 | C2 | Cl6 | 118.156 |