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 | 1Ag |
hartrees | |
---|---|
Energy at 0K | -200.506782 |
Energy at 298.15K | -200.507950 |
HF Energy | -200.077399 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 30.765734 |
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' | 4054 | 3853 | 103.64 | |||
2 | A' | 4011 | 3812 | 250.94 | |||
3 | A' | 658 | 625 | 187.19 | |||
4 | A' | 248 | 236 | 168.33 | |||
5 | A' | 140 | 133 | 168.82 | |||
6 | A" | 489 | 464 | 368.40 |
A | B | C |
---|---|---|
19.47437 | 0.23828 | 0.23540 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.452 | 0.597 | 0.000 |
F2 | 0.024 | -1.315 | 0.000 |
H3 | -0.883 | -1.467 | 0.000 |
F4 | 0.024 | 1.412 | 0.000 |
H1 | F2 | H3 | F4 | |
---|---|---|---|---|
H1 | 1.9599 | 2.4585 | 0.9199 | F2 | 1.9599 | 0.9195 | 2.7270 | H3 | 2.4585 | 0.9195 | 3.0184 | F4 | 0.9199 | 2.7270 | 3.0184 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | F2 | H3 | 112.123 | H1 | F4 | H3 | 45.204 | |
F2 | H1 | F4 | 139.669 | F2 | H3 | F4 | 63.005 |