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 | -139.587217 |
Energy at 298.15K | -139.590250 |
HF Energy | -139.094608 |
Nuclear repulsion energy | 37.474676 |
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 | 3068 | 2939 | ||||
2 | A1 | 1512 | 1448 | ||||
3 | A1 | 1099 | 1053 | ||||
4 | E | 3137 | 3005 | ||||
4 | E | 3137 | 3005 | ||||
5 | E | 1523 | 1459 | ||||
5 | E | 1523 | 1459 | ||||
6 | E | 1215 | 1164 | ||||
6 | E | 1215 | 1164 |
A | B | C |
---|---|---|
5.29380 | 0.86244 | 0.86244 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.630 |
F2 | 0.000 | 0.000 | 0.749 |
H3 | 0.000 | 1.026 | -0.987 |
H4 | 0.889 | -0.513 | -0.987 |
H5 | -0.889 | -0.513 | -0.987 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3786 | 1.0865 | 1.0865 | 1.0865 | F2 | 1.3786 | 2.0160 | 2.0160 | 2.0160 | H3 | 1.0865 | 2.0160 | 1.7776 | 1.7776 | H4 | 1.0865 | 2.0160 | 1.7776 | 1.7776 | H5 | 1.0865 | 2.0160 | 1.7776 | 1.7776 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 109.165 | F2 | C1 | H4 | 109.165 | |
F2 | C1 | H5 | 109.165 | H3 | C1 | H4 | 109.776 | |
H3 | C1 | H5 | 109.776 | H4 | C1 | H5 | 109.776 |