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 | -834.905146 |
Energy at 298.15K | |
HF Energy | -833.647813 |
Nuclear repulsion energy | 294.733769 |
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' | 1890 | 1806 | 60.22 | |||
2 | A' | 1398 | 1336 | 161.43 | |||
3 | A' | 1268 | 1211 | 203.37 | |||
4 | A' | 1094 | 1046 | 227.32 | |||
5 | A' | 712 | 680 | 3.45 | |||
6 | A' | 529 | 505 | 1.25 | |||
7 | A' | 470 | 449 | 0.77 | |||
8 | A' | 345 | 330 | 1.44 | |||
9 | A' | 192 | 183 | 2.63 | |||
10 | A" | 581 | 555 | 2.38 | |||
11 | A" | 389 | 372 | 1.44 | |||
12 | A" | 175 | 167 | 0.04 |
A | B | C |
---|---|---|
0.15065 | 0.07545 | 0.05027 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.686 | -0.661 | 0.000 |
C2 | 0.000 | 0.472 | 0.000 |
F3 | -1.996 | -0.712 | 0.000 |
F4 | -0.137 | -1.850 | 0.000 |
F5 | -0.631 | 1.640 | 0.000 |
Cl6 | 1.705 | 0.555 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3251 | 1.3106 | 1.3092 | 2.3016 | 2.6829 | C2 | 1.3251 | 2.3207 | 2.3262 | 1.3271 | 1.7073 | F3 | 1.3106 | 2.3207 | 2.1793 | 2.7189 | 3.9119 | F4 | 1.3092 | 2.3262 | 2.1793 | 3.5243 | 3.0295 | F5 | 2.3016 | 1.3271 | 2.7189 | 3.5243 | 2.5760 | Cl6 | 2.6829 | 1.7073 | 3.9119 | 3.0295 | 2.5760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.414 | C1 | C2 | Cl6 | 123.962 | |
C2 | C1 | F3 | 123.402 | C2 | C1 | F4 | 124.022 | |
F3 | C1 | F4 | 112.576 | F5 | C2 | Cl6 | 115.624 |