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 | -138.510760 |
Energy at 298.15K | -138.513783 |
HF Energy | -138.280515 |
Nuclear repulsion energy | 36.399882 |
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 | 3029 | 2938 | ||||
2 | A1 | 1565 | 1517 | ||||
3 | A1 | 1047 | 1015 | ||||
4 | E | 3091 | 2997 | ||||
4 | E | 3090 | 2997 | ||||
5 | E | 1582 | 1534 | ||||
5 | E | 1582 | 1534 | ||||
6 | E | 1196 | 1160 | ||||
6 | E | 1196 | 1160 |
A | B | C |
---|---|---|
5.22950 | 0.80322 | 0.80322 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.653 |
F2 | 0.000 | 0.000 | 0.778 |
H3 | 0.000 | 1.033 | -1.027 |
H4 | 0.894 | -0.516 | -1.027 |
H5 | -0.894 | -0.516 | -1.027 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4313 | 1.0980 | 1.0980 | 1.0980 | F2 | 1.4313 | 2.0793 | 2.0793 | 2.0793 | H3 | 1.0980 | 2.0793 | 1.7884 | 1.7884 | H4 | 1.0980 | 2.0793 | 1.7884 | 1.7884 | H5 | 1.0980 | 2.0793 | 1.7884 | 1.7884 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 109.887 | F2 | C1 | H4 | 109.887 | |
F2 | C1 | H5 | 109.887 | H3 | C1 | H4 | 109.053 | |
H3 | C1 | H5 | 109.053 | H4 | C1 | H5 | 109.053 |