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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -224.140906 |
Energy at 298.15K | -224.140683 |
HF Energy | -223.672502 |
Nuclear repulsion energy | 55.175255 |
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 | 1166 | 1114 | 115.57 | |||
2 | A1 | 538 | 514 | 25.99 | |||
3 | B2 | 1436 | 1372 | 368.94 |
A | B | C |
---|---|---|
4.80935 | 0.34076 | 0.31821 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.502 |
F2 | 0.000 | 1.141 | -0.139 |
F3 | 0.000 | -1.141 | -0.139 |
B1 | F2 | F3 | |
---|---|---|---|
B1 | 1.3087 | 1.3087 | F2 | 1.3087 | 2.2821 | F3 | 1.3087 | 2.2821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | B1 | F3 | 121.363 |