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 | -139.405659 |
Energy at 298.15K | -139.408702 |
HF Energy | -139.072637 |
Nuclear repulsion energy | 37.538105 |
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 | 3120 | 2898 | 26.87 | |||
2 | A1 | 1565 | 1454 | 5.07 | |||
3 | A1 | 1137 | 1056 | 106.31 | |||
4 | E | 3210 | 2983 | 44.61 | |||
4 | E | 3210 | 2983 | 44.61 | |||
5 | E | 1560 | 1450 | 3.79 | |||
5 | E | 1560 | 1450 | 3.79 | |||
6 | E | 1249 | 1161 | 1.55 | |||
6 | E | 1249 | 1161 | 1.55 |
A | B | C |
---|---|---|
5.25763 | 0.86767 | 0.86767 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.628 |
F2 | 0.000 | 0.000 | 0.746 |
H3 | 0.000 | 1.030 | -0.982 |
H4 | 0.892 | -0.515 | -0.982 |
H5 | -0.892 | -0.515 | -0.982 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3742 | 1.0887 | 1.0887 | 1.0887 | F2 | 1.3742 | 2.0112 | 2.0112 | 2.0112 | H3 | 1.0887 | 2.0112 | 1.7837 | 1.7837 | H4 | 1.0887 | 2.0112 | 1.7837 | 1.7837 | H5 | 1.0887 | 2.0112 | 1.7837 | 1.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 108.939 | F2 | C1 | H4 | 108.939 | |
F2 | C1 | H5 | 108.939 | H3 | C1 | H4 | 109.999 | |
H3 | C1 | H5 | 109.999 | H4 | C1 | H5 | 109.998 |
Electronic state