Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -238.389313 |
Energy at 298.15K | |
HF Energy | -237.894325 |
Nuclear repulsion energy | 76.666979 |
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 | 3088 | 2962 | ||||
2 | A1 | 1589 | 1524 | ||||
3 | A1 | 1137 | 1091 | ||||
4 | A1 | 518 | 497 | ||||
5 | A2 | 1288 | 1236 | ||||
6 | B1 | 3160 | 3031 | ||||
7 | B1 | 1204 | 1155 | ||||
8 | B2 | 1504 | 1442 | ||||
9 | B2 | 1153 | 1106 |
A | B | C |
---|---|---|
1.63430 | 0.34704 | 0.30355 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.505 |
H2 | -0.912 | 0.000 | 1.112 |
H3 | 0.912 | 0.000 | 1.112 |
F4 | 0.000 | 1.111 | -0.292 |
F5 | 0.000 | -1.111 | -0.292 |
C1 | H2 | H3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.0955 | 1.0955 | 1.3672 | 1.3672 | H2 | 1.0955 | 1.8245 | 2.0090 | 2.0090 | H3 | 1.0955 | 1.8245 | 2.0090 | 2.0090 | F4 | 1.3672 | 2.0090 | 2.0090 | 2.2219 | F5 | 1.3672 | 2.0090 | 2.0090 | 2.2219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 112.762 | H2 | C1 | F4 | 108.826 | |
H2 | C1 | F5 | 108.826 | H3 | C1 | F4 | 108.826 | |
H3 | C1 | F5 | 108.826 | F4 | C1 | F5 | 108.700 |
Electronic state