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 | -139.588860 |
Energy at 298.15K | -139.591890 |
HF Energy | -139.094512 |
Nuclear repulsion energy | 37.420473 |
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 | 3069 | 2955 | ||||
2 | A1 | 1509 | 1453 | ||||
3 | A1 | 1087 | 1047 | ||||
4 | E | 3142 | 3025 | ||||
4 | E | 3142 | 3025 | ||||
5 | E | 1522 | 1465 | ||||
5 | E | 1522 | 1465 | ||||
6 | E | 1211 | 1166 | ||||
6 | E | 1211 | 1166 |
A | B | C |
---|---|---|
5.29259 | 0.85926 | 0.85926 |
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 | 0.750 |
H3 | 0.000 | 1.026 | -0.988 |
H4 | 0.889 | -0.513 | -0.988 |
H5 | -0.889 | -0.513 | -0.988 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3816 | 1.0865 | 1.0865 | 1.0865 | F2 | 1.3816 | 2.0184 | 2.0184 | 2.0184 | H3 | 1.0865 | 2.0184 | 1.7778 | 1.7778 | H4 | 1.0865 | 2.0184 | 1.7778 | 1.7778 | H5 | 1.0865 | 2.0184 | 1.7778 | 1.7778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 109.145 | F2 | C1 | H4 | 109.145 | |
F2 | C1 | H5 | 109.145 | H3 | C1 | H4 | 109.795 | |
H3 | C1 | H5 | 109.795 | H4 | C1 | H5 | 109.795 |