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 | -796.119558 |
Energy at 298.15K | |
HF Energy | -795.152355 |
Nuclear repulsion energy | 289.543961 |
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 | 850 | 820 | ||||
2 | A1 | 582 | 561 | ||||
3 | A1 | 488 | 471 | ||||
4 | A1 | 211 | 204 | ||||
5 | A2 | 421 | 406 | ||||
6 | B1 | 844 | 814 | ||||
7 | B1 | 323 | 312 | ||||
8 | B2 | 809 | 781 | ||||
9 | B2 | 485 | 468 |
A | B | C |
---|---|---|
0.20593 | 0.12797 | 0.10103 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.392 |
F2 | 0.000 | 1.689 | 0.287 |
F3 | 0.000 | -1.689 | 0.287 |
F4 | 1.241 | 0.000 | -0.635 |
F5 | -1.241 | 0.000 | -0.635 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6920 | 1.6920 | 1.6105 | 1.6105 | F2 | 1.6920 | 3.3776 | 2.2897 | 2.2897 | F3 | 1.6920 | 3.3776 | 2.2897 | 2.2897 | F4 | 1.6105 | 2.2897 | 2.2897 | 2.4814 | F5 | 1.6105 | 2.2897 | 2.2897 | 2.4814 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 172.934 | F2 | S1 | F4 | 87.748 | |
F2 | S1 | F5 | 87.748 | F3 | S1 | F4 | 87.748 | |
F3 | S1 | F5 | 87.748 | F4 | S1 | F5 | 100.776 |