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 | -1516.324690 |
Energy at 298.15K | -1516.325832 |
HF Energy | -1515.711403 |
Nuclear repulsion energy | 368.616116 |
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 | 1211 | 1119 | 193.39 | |||
2 | A1 | 572 | 528 | 2.17 | |||
3 | A1 | 378 | 349 | 0.04 | |||
4 | E | 943 | 871 | 266.57 | |||
4 | E | 943 | 871 | 266.57 | |||
5 | E | 424 | 391 | 0.73 | |||
5 | E | 424 | 391 | 0.73 | |||
6 | E | 266 | 246 | 0.01 | |||
6 | E | 266 | 246 | 0.01 |
A | B | C |
---|---|---|
0.08263 | 0.08263 | 0.05754 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.235 |
F2 | 0.000 | 0.000 | 1.574 |
Cl3 | 0.000 | 1.671 | -0.305 |
Cl4 | 1.447 | -0.836 | -0.305 |
Cl5 | -1.447 | -0.836 | -0.305 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3395 | 1.7562 | 1.7562 | 1.7562 | F2 | 1.3395 | 2.5150 | 2.5150 | 2.5150 | Cl3 | 1.7562 | 2.5150 | 2.8946 | 2.8946 | Cl4 | 1.7562 | 2.5150 | 2.8946 | 2.8946 | Cl5 | 1.7562 | 2.5150 | 2.8946 | 2.8946 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 107.907 | F2 | C1 | Cl4 | 107.907 | |
F2 | C1 | Cl5 | 107.907 | Cl3 | C1 | Cl4 | 110.989 | |
Cl3 | C1 | Cl5 | 110.989 | Cl4 | C1 | Cl5 | 110.989 |