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 | -139.559538 |
Energy at 298.15K | -139.562565 |
HF Energy | -139.094296 |
Nuclear repulsion energy | 37.328904 |
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 | 3047 | 2953 | ||||
2 | A1 | 1498 | 1452 | ||||
3 | A1 | 1081 | 1048 | ||||
4 | E | 3138 | 3041 | ||||
4 | E | 3138 | 3041 | ||||
5 | E | 1507 | 1461 | ||||
5 | E | 1507 | 1461 | ||||
6 | E | 1205 | 1168 | ||||
6 | E | 1205 | 1168 |
A | B | C |
---|---|---|
5.25645 | 0.85553 | 0.85553 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.633 |
F2 | 0.000 | 0.000 | 0.752 |
H3 | 0.000 | 1.030 | -0.990 |
H4 | 0.892 | -0.515 | -0.990 |
H5 | -0.892 | -0.515 | -0.990 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3844 | 1.0901 | 1.0901 | 1.0901 | F2 | 1.3844 | 2.0233 | 2.0233 | 2.0233 | H3 | 1.0901 | 2.0233 | 1.7839 | 1.7839 | H4 | 1.0901 | 2.0233 | 1.7839 | 1.7839 | H5 | 1.0901 | 2.0233 | 1.7839 | 1.7839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 109.127 | F2 | C1 | H4 | 109.127 | |
F2 | C1 | H5 | 109.127 | H3 | C1 | H4 | 109.813 | |
H3 | C1 | H5 | 109.813 | H4 | C1 | H5 | 109.813 |