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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -73.603971 |
Energy at 298.15K | -73.604686 |
HF Energy | -73.255834 |
Nuclear repulsion energy | 88.937991 |
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 | 944 | 922 | 180.50 | |||
2 | A1 | 471 | 459 | 2.36 | |||
3 | A1 | 325 | 318 | 0.04 | |||
4 | E | 794 | 775 | 222.45 | |||
4 | E | 794 | 775 | 222.45 | |||
5 | E | 361 | 353 | 1.72 | |||
5 | E | 361 | 353 | 1.72 | |||
6 | E | 230 | 224 | 0.03 | |||
6 | E | 230 | 224 | 0.03 |
A | B | C |
---|---|---|
0.07387 | 0.07387 | 0.05127 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.223 |
F2 | 0.000 | 0.000 | 1.663 |
Cl3 | 0.000 | 1.770 | -0.320 |
Cl4 | 1.533 | -0.885 | -0.320 |
Cl5 | -1.533 | -0.885 | -0.320 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.4394 | 1.8517 | 1.8517 | 1.8517 | F2 | 1.4394 | 2.6577 | 2.6577 | 2.6577 | Cl3 | 1.8517 | 2.6577 | 3.0663 | 3.0663 | Cl4 | 1.8517 | 2.6577 | 3.0663 | 3.0663 | Cl5 | 1.8517 | 2.6577 | 3.0663 | 3.0663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 107.044 | F2 | C1 | Cl4 | 107.044 | |
F2 | C1 | Cl5 | 107.044 | Cl3 | C1 | Cl4 | 111.785 | |
Cl3 | C1 | Cl5 | 111.785 | Cl4 | C1 | Cl5 | 111.785 |
Electronic state