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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -833.153603 |
Energy at 298.15K | -833.155781 |
HF Energy | -832.201285 |
Nuclear repulsion energy | 287.863381 |
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' | 1154 | 1111 | ||||
2 | A' | 700 | 673 | ||||
3 | A' | 532 | 512 | ||||
4 | A' | 456 | 439 | ||||
5 | A' | 316 | 304 | ||||
6 | A' | 199 | 191 | ||||
7 | A" | 779 | 750 | ||||
8 | A" | 485 | 466 | ||||
9 | A" | 406 | 390 |
A | B | C |
---|---|---|
0.21570 | 0.12834 | 0.09808 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.303 | 0.044 | 0.000 |
O2 | 0.225 | -1.410 | 0.000 |
F3 | -1.222 | 0.731 | 0.000 |
F4 | 0.225 | 0.220 | 1.721 |
F5 | 0.225 | 0.220 | -1.721 |
Cl1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Cl1 | 1.4561 | 1.6725 | 1.7317 | 1.7317 | O2 | 1.4561 | 2.5840 | 2.3703 | 2.3703 | F3 | 1.6725 | 2.5840 | 2.3058 | 2.3058 | F4 | 1.7317 | 2.3703 | 2.3058 | 3.4419 | F5 | 1.7317 | 2.3703 | 2.3058 | 3.4419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | F3 | 111.178 | O2 | Cl1 | F4 | 95.686 | |
O2 | Cl1 | F5 | 95.686 | F3 | Cl1 | F4 | 85.254 | |
F3 | Cl1 | F5 | 85.254 | F4 | Cl1 | F5 | 167.238 |