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 | -237.122710 |
Energy at 298.15K | -237.122511 |
HF Energy | -236.673142 |
Nuclear repulsion energy | 64.918143 |
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 | 1315 | 1215 | 139.38 | |||
2 | A1 | 697 | 644 | 4.91 | |||
3 | B2 | 1228 | 1135 | 410.68 |
A | B | C |
---|---|---|
2.93991 | 0.42068 | 0.36802 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.595 |
F2 | 0.000 | 1.027 | -0.198 |
F3 | 0.000 | -1.027 | -0.198 |
C1 | F2 | F3 | |
---|---|---|---|
C1 | 1.2974 | 1.2974 | F2 | 1.2974 | 2.0539 | F3 | 1.2974 | 2.0539 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 104.655 |