Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -139.665097 |
Energy at 298.15K | -139.668125 |
HF Energy | -139.106278 |
Nuclear repulsion energy | 37.471268 |
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 | 3063 | 2958 | ||||
2 | A1 | 1502 | 1450 | ||||
3 | A1 | 1087 | 1049 | ||||
4 | E | 3153 | 3044 | ||||
4 | E | 3152 | 3044 | ||||
5 | E | 1515 | 1463 | ||||
5 | E | 1515 | 1462 | ||||
6 | E | 1212 | 1170 | ||||
6 | E | 1212 | 1170 |
A | B | C |
---|---|---|
5.28374 | 0.86253 | 0.86253 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.631 |
F2 | 0.000 | 0.000 | 0.749 |
H3 | 0.000 | 1.027 | -0.984 |
H4 | 0.890 | -0.514 | -0.984 |
H5 | -0.890 | -0.514 | -0.984 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3794 | 1.0862 | 1.0862 | 1.0862 | F2 | 1.3794 | 2.0139 | 2.0139 | 2.0139 | H3 | 1.0862 | 2.0139 | 1.7792 | 1.7792 | H4 | 1.0862 | 2.0139 | 1.7792 | 1.7792 | H5 | 1.0862 | 2.0139 | 1.7792 | 1.7792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 108.959 | F2 | C1 | H4 | 108.959 | |
F2 | C1 | H5 | 108.959 | H3 | C1 | H4 | 109.979 | |
H3 | C1 | H5 | 109.979 | H4 | C1 | H5 | 109.979 |