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 | -1516.447734 |
Energy at 298.15K | -1516.448779 |
HF Energy | -1515.710793 |
Nuclear repulsion energy | 367.335110 |
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 | 1134 | 1069 | 183.76 | |||
2 | A1 | 552 | 520 | 2.62 | |||
3 | A1 | 369 | 348 | 0.00 | |||
4 | E | 894 | 842 | 274.27 | |||
4 | E | 894 | 842 | 274.27 | |||
5 | E | 409 | 386 | 0.22 | |||
5 | E | 409 | 386 | 0.22 | |||
6 | E | 259 | 244 | 0.02 | |||
6 | E | 259 | 244 | 0.02 |
A | B | C |
---|---|---|
0.08201 | 0.08201 | 0.05731 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.246 |
F2 | 0.000 | 0.000 | 1.589 |
Cl3 | 0.000 | 1.674 | -0.309 |
Cl4 | 1.450 | -0.837 | -0.309 |
Cl5 | -1.450 | -0.837 | -0.309 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3425 | 1.7635 | 1.7635 | 1.7635 | F2 | 1.3425 | 2.5306 | 2.5306 | 2.5306 | Cl3 | 1.7635 | 2.5306 | 2.8991 | 2.8991 | Cl4 | 1.7635 | 2.5306 | 2.8991 | 2.8991 | Cl5 | 1.7635 | 2.5306 | 2.8991 | 2.8991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.357 | F2 | C1 | Cl4 | 108.357 | |
F2 | C1 | Cl5 | 108.357 | Cl3 | C1 | Cl4 | 110.562 | |
Cl3 | C1 | Cl5 | 110.562 | Cl4 | C1 | Cl5 | 110.562 |