Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1194.646860 |
Energy at 298.15K | -1194.647357 |
HF Energy | -1193.593472 |
Nuclear repulsion energy | 349.211302 |
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 | 1782 | 1729 | ||||
2 | A1 | 1012 | 982 | ||||
3 | A1 | 609 | 591 | ||||
4 | A1 | 426 | 414 | ||||
5 | A1 | 254 | 246 | ||||
6 | A2 | 154 | 149 | ||||
7 | B1 | 550 | 534 | ||||
8 | B1 | 312 | 303 | ||||
9 | B2 | 1309 | 1270 | ||||
10 | B2 | 988 | 959 | ||||
11 | B2 | 455 | 441 | ||||
12 | B2 | 180 | 175 |
A | B | C |
---|---|---|
0.08390 | 0.07155 | 0.03862 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.105 |
C2 | 0.000 | 0.000 | -0.241 |
F3 | 0.000 | 1.102 | 1.853 |
F4 | 0.000 | -1.102 | 1.853 |
Cl5 | 0.000 | 1.488 | -1.133 |
Cl6 | 0.000 | -1.488 | -1.133 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3461 | 1.3315 | 1.3315 | 2.6879 | 2.6879 | C2 | 1.3461 | 2.3658 | 2.3658 | 1.7349 | 1.7349 | F3 | 1.3315 | 2.3658 | 2.2037 | 3.0109 | 3.9526 | F4 | 1.3315 | 2.3658 | 2.2037 | 3.9526 | 3.0109 | Cl5 | 2.6879 | 1.7349 | 3.0109 | 3.9526 | 2.9755 | Cl6 | 2.6879 | 1.7349 | 3.9526 | 3.0109 | 2.9755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.961 | C1 | C2 | Cl6 | 120.961 | |
C2 | C1 | F3 | 124.153 | C2 | C1 | F4 | 124.153 | |
F3 | C1 | F4 | 111.695 | Cl5 | C2 | Cl6 | 118.078 |