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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -3067.805171 |
Energy at 298.15K | -3067.810537 |
Nuclear repulsion energy | 633.518378 |
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 | 702 | 656 | 44.90 | |||
2 | A1 | 611 | 571 | 2.44 | |||
3 | A1 | 380 | 355 | 36.91 | |||
4 | B1 | 312 | 291 | 0.00 | |||
5 | B2 | 591 | 552 | 0.00 | |||
6 | B2 | 230 | 215 | 0.00 | |||
7 | E | 698 | 652 | 261.29 | |||
7 | E | 698 | 652 | 261.29 | |||
8 | E | 408 | 381 | 6.24 | |||
8 | E | 408 | 381 | 6.24 | |||
9 | E | 242 | 227 | 1.19 | |||
9 | E | 242 | 227 | 1.19 |
A | B | C |
---|---|---|
0.10056 | 0.10056 | 0.07003 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.273 |
F2 | 0.000 | 0.000 | -1.463 |
F3 | 0.000 | 1.780 | 0.100 |
F4 | -1.780 | 0.000 | 0.100 |
F5 | 0.000 | -1.780 | 0.100 |
F6 | 1.780 | 0.000 | 0.100 |
Br1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Br1 | 1.7354 | 1.7881 | 1.7881 | 1.7881 | 1.7881 | F2 | 1.7354 | 2.3687 | 2.3687 | 2.3687 | 2.3687 | F3 | 1.7881 | 2.3687 | 2.5170 | 3.5596 | 2.5170 | F4 | 1.7881 | 2.3687 | 2.5170 | 2.5170 | 3.5596 | F5 | 1.7881 | 2.3687 | 3.5596 | 2.5170 | 2.5170 | F6 | 1.7881 | 2.3687 | 2.5170 | 3.5596 | 2.5170 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 84.467 | F2 | Br1 | F4 | 84.467 | |
F2 | Br1 | F5 | 84.467 | F2 | Br1 | F6 | 84.467 | |
F3 | Br1 | F4 | 89.467 | F3 | Br1 | F5 | 168.933 | |
F3 | Br1 | F6 | 89.467 | F4 | Br1 | F5 | 89.467 | |
F4 | Br1 | F6 | 168.933 | F5 | Br1 | F6 | 89.467 |