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 | -796.255473 |
Energy at 298.15K | |
HF Energy | -795.210131 |
Nuclear repulsion energy | 288.998275 |
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 | 851 | 819 | ||||
2 | A1 | 564 | 543 | ||||
3 | A1 | 476 | 458 | ||||
4 | A1 | 203 | 196 | ||||
5 | A2 | 414 | 398 | ||||
6 | B1 | 840 | 809 | ||||
7 | B1 | 318 | 306 | ||||
8 | B2 | 761 | 732 | ||||
9 | B2 | 476 | 458 |
A | B | C |
---|---|---|
0.20690 | 0.12735 | 0.10020 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.395 |
F2 | 0.000 | 1.698 | 0.275 |
F3 | 0.000 | -1.698 | 0.275 |
F4 | 1.243 | 0.000 | -0.627 |
F5 | -1.243 | 0.000 | -0.627 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.7024 | 1.7024 | 1.6090 | 1.6090 | F2 | 1.7024 | 3.3963 | 2.2895 | 2.2895 | F3 | 1.7024 | 3.3963 | 2.2895 | 2.2895 | F4 | 1.6090 | 2.2895 | 2.2895 | 2.4853 | F5 | 1.6090 | 2.2895 | 2.2895 | 2.4853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 171.919 | F2 | S1 | F4 | 87.434 | |
F2 | S1 | F5 | 87.434 | F3 | S1 | F4 | 87.434 | |
F3 | S1 | F5 | 87.434 | F4 | S1 | F5 | 101.118 |