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 | -1195.452813 |
Energy at 298.15K | -1195.453222 |
HF Energy | -1195.273762 |
Nuclear repulsion energy | 342.451158 |
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 | 1800 | 1800 | 101.09 | |||
2 | A1 | 990 | 990 | 131.65 | |||
3 | A1 | 578 | 578 | 5.31 | |||
4 | A1 | 402 | 402 | 0.98 | |||
5 | A1 | 247 | 247 | 0.04 | |||
6 | A2 | 148 | 148 | 0.00 | |||
7 | B1 | 578 | 578 | 13.84 | |||
8 | B1 | 322 | 322 | 0.51 | |||
9 | B2 | 1287 | 1287 | 91.76 | |||
10 | B2 | 921 | 921 | 119.37 | |||
11 | B2 | 441 | 441 | 1.35 | |||
12 | B2 | 182 | 182 | 3.93 |
A | B | C |
---|---|---|
0.07979 | 0.06966 | 0.03719 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.111 |
C2 | 0.000 | 0.000 | -0.221 |
F3 | 0.000 | 1.129 | 1.878 |
F4 | 0.000 | -1.129 | 1.878 |
Cl5 | 0.000 | 1.526 | -1.151 |
Cl6 | 0.000 | -1.526 | -1.151 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3320 | 1.3646 | 1.3646 | 2.7286 | 2.7286 | C2 | 1.3320 | 2.3829 | 2.3829 | 1.7871 | 1.7871 | F3 | 1.3646 | 2.3829 | 2.2578 | 3.0545 | 4.0275 | F4 | 1.3646 | 2.3829 | 2.2578 | 4.0275 | 3.0545 | Cl5 | 2.7286 | 1.7871 | 3.0545 | 4.0275 | 3.0520 | Cl6 | 2.7286 | 1.7871 | 4.0275 | 3.0545 | 3.0520 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.360 | C1 | C2 | Cl6 | 121.360 | |
C2 | C1 | F3 | 124.179 | C2 | C1 | F4 | 124.179 | |
F3 | C1 | F4 | 111.641 | Cl5 | C2 | Cl6 | 117.280 |