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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -175.376114 |
Energy at 298.15K | |
HF Energy | -174.821027 |
Nuclear repulsion energy | 33.917116 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3817 | 3639 | 45.46 | |||
2 | A' | 1442 | 1375 | 56.88 | |||
3 | A' | 996 | 949 | 5.44 |
A | B | C |
---|---|---|
19.88681 | 0.92350 | 0.88252 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.053 | 0.700 | 0.000 |
H2 | -0.900 | 0.845 | 0.000 |
F3 | 0.053 | -0.716 | 0.000 |
O1 | H2 | F3 | |
---|---|---|---|
O1 | 0.9639 | 1.4153 | H2 | 0.9639 | 1.8284 | F3 | 1.4153 | 1.8284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | F3 | 98.662 |