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 | -139.432477 |
Energy at 298.15K | -139.435509 |
HF Energy | -139.072213 |
Nuclear repulsion energy | 37.340660 |
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 | 3054 | 2912 | ||||
2 | A1 | 1535 | 1463 | ||||
3 | A1 | 1104 | 1053 | ||||
4 | E | 3142 | 2996 | ||||
4 | E | 3142 | 2996 | ||||
5 | E | 1530 | 1459 | ||||
5 | E | 1530 | 1459 | ||||
6 | E | 1223 | 1166 | ||||
6 | E | 1223 | 1166 |
A | B | C |
---|---|---|
5.20757 | 0.85838 | 0.85838 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.632 |
F2 | 0.000 | 0.000 | 0.750 |
H3 | 0.000 | 1.035 | -0.987 |
H4 | 0.896 | -0.517 | -0.987 |
H5 | -0.896 | -0.517 | -0.987 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3818 | 1.0939 | 1.0939 | 1.0939 | F2 | 1.3818 | 2.0215 | 2.0215 | 2.0215 | H3 | 1.0939 | 2.0215 | 1.7922 | 1.7922 | H4 | 1.0939 | 2.0215 | 1.7922 | 1.7922 | H5 | 1.0939 | 2.0215 | 1.7922 | 1.7922 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 108.927 | F2 | C1 | H4 | 108.927 | |
F2 | C1 | H5 | 108.927 | H3 | C1 | H4 | 110.010 | |
H3 | C1 | H5 | 110.010 | H4 | C1 | H5 | 110.010 |
Electronic state