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 | -139.485490 |
Energy at 298.15K | -139.488518 |
HF Energy | -139.095547 |
Nuclear repulsion energy | 37.222908 |
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 | 3058 | 2946 | ||||
2 | A1 | 1525 | 1469 | ||||
3 | A1 | 1068 | 1029 | ||||
4 | E | 3151 | 3035 | ||||
4 | E | 3151 | 3035 | ||||
5 | E | 1513 | 1457 | ||||
5 | E | 1512 | 1457 | ||||
6 | E | 1219 | 1174 | ||||
6 | E | 1219 | 1174 |
A | B | C |
---|---|---|
5.22159 | 0.85062 | 0.85062 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.636 |
F2 | 0.000 | 0.000 | 0.754 |
H3 | 0.000 | 1.033 | -0.988 |
H4 | 0.895 | -0.517 | -0.988 |
H5 | -0.895 | -0.517 | -0.988 |
C1 | F2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3901 | 1.0915 | 1.0915 | 1.0915 | F2 | 1.3901 | 2.0252 | 2.0252 | 2.0252 | H3 | 1.0915 | 2.0252 | 1.7898 | 1.7898 | H4 | 1.0915 | 2.0252 | 1.7898 | 1.7898 | H5 | 1.0915 | 2.0252 | 1.7898 | 1.7898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 108.793 | F2 | C1 | H4 | 108.793 | |
F2 | C1 | H5 | 108.793 | H3 | C1 | H4 | 110.141 | |
H3 | C1 | H5 | 110.141 | H4 | C1 | H5 | 110.141 |