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 | -1194.359963 |
Energy at 298.15K | -1194.360508 |
HF Energy | -1193.501970 |
Nuclear repulsion energy | 350.982433 |
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 | 1780 | 1667 | 11.34 | |||
2 | A1 | 1215 | 1138 | 301.20 | |||
3 | A1 | 580 | 544 | 0.56 | |||
4 | A1 | 334 | 313 | 2.51 | |||
5 | A1 | 170 | 159 | 1.25 | |||
6 | A2 | 511 | 479 | 0.00 | |||
7 | A2 | 150 | 140 | 0.00 | |||
8 | B1 | 345 | 323 | 1.11 | |||
9 | B2 | 1255 | 1176 | 13.84 | |||
10 | B2 | 985 | 922 | 169.23 | |||
11 | B2 | 441 | 413 | 0.20 | |||
12 | B2 | 423 | 397 | 0.95 |
A | B | C |
---|---|---|
0.10247 | 0.06200 | 0.03863 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.670 | 0.402 |
C2 | 0.000 | -0.670 | 0.402 |
F3 | 0.000 | 1.322 | 1.574 |
F4 | 0.000 | -1.322 | 1.574 |
Cl5 | 0.000 | 1.669 | -0.975 |
Cl6 | 0.000 | -1.669 | -0.975 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3399 | 1.3416 | 2.3113 | 1.7008 | 2.7137 | C2 | 1.3399 | 2.3113 | 1.3416 | 2.7137 | 1.7008 | F3 | 1.3416 | 2.3113 | 2.6437 | 2.5727 | 3.9296 | F4 | 2.3113 | 1.3416 | 2.6437 | 3.9296 | 2.5727 | Cl5 | 1.7008 | 2.7137 | 2.5727 | 3.9296 | 3.3373 | Cl6 | 2.7137 | 1.7008 | 3.9296 | 2.5727 | 3.3373 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.075 | C1 | C2 | Cl6 | 125.958 | |
C2 | C1 | F3 | 119.075 | C2 | C1 | Cl5 | 125.958 | |
F3 | C1 | Cl5 | 114.967 | F4 | C2 | Cl6 | 114.967 |