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 | -796.666332 |
Energy at 298.15K | |
HF Energy | -795.368752 |
Nuclear repulsion energy | 296.650383 |
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 | 887 | 857 | ||||
2 | A1 | 561 | 543 | ||||
3 | A1 | 520 | 502 | ||||
4 | A1 | 222 | 214 | ||||
5 | A2 | 458 | 443 | ||||
6 | B1 | 868 | 839 | ||||
7 | B1 | 348 | 336 | ||||
8 | B2 | 735 | 710 | ||||
9 | B2 | 526 | 509 |
A | B | C |
---|---|---|
0.21916 | 0.13380 | 0.10532 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.384 |
F2 | 0.000 | 1.659 | 0.266 |
F3 | 0.000 | -1.659 | 0.266 |
F4 | 1.209 | 0.000 | -0.608 |
F5 | -1.209 | 0.000 | -0.608 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6631 | 1.6631 | 1.5631 | 1.5631 | F2 | 1.6631 | 3.3178 | 2.2307 | 2.2307 | F3 | 1.6631 | 3.3178 | 2.2307 | 2.2307 | F4 | 1.5631 | 2.2307 | 2.2307 | 2.4170 | F5 | 1.5631 | 2.2307 | 2.2307 | 2.4170 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 171.891 | F2 | S1 | F4 | 87.430 | |
F2 | S1 | F5 | 87.430 | F3 | S1 | F4 | 87.430 | |
F3 | S1 | F5 | 87.430 | F4 | S1 | F5 | 101.274 |