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 | -1294.721979 |
Energy at 298.15K | -1294.725030 |
HF Energy | -1293.608214 |
Nuclear repulsion energy | 491.874066 |
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' | 3250 | 3028 | 2.82 | |||
2 | A' | 1410 | 1314 | 82.15 | |||
3 | A' | 1349 | 1257 | 176.25 | |||
4 | A' | 1209 | 1127 | 194.93 | |||
5 | A' | 907 | 845 | 27.71 | |||
6 | A' | 798 | 743 | 10.79 | |||
7 | A' | 685 | 638 | 31.88 | |||
8 | A' | 529 | 493 | 7.13 | |||
9 | A' | 393 | 366 | 1.45 | |||
10 | A' | 275 | 256 | 0.44 | |||
11 | A' | 219 | 204 | 0.87 | |||
12 | A" | 1321 | 1230 | 0.87 | |||
13 | A" | 1269 | 1183 | 233.71 | |||
14 | A" | 894 | 833 | 104.88 | |||
15 | A" | 565 | 526 | 3.95 | |||
16 | A" | 367 | 341 | 0.04 | |||
17 | A" | 194 | 181 | 1.73 | |||
18 | A" | 84 | 78 | 0.01 |
A | B | C |
---|---|---|
0.06946 | 0.05668 | 0.03785 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.574 | -0.339 | 0.000 |
C2 | -0.168 | 0.999 | 0.000 |
H3 | 1.636 | -0.123 | 0.000 |
Cl4 | 0.180 | -1.236 | 1.469 |
Cl5 | 0.180 | -1.236 | -1.469 |
F6 | -1.490 | 0.836 | 0.000 |
F7 | 0.180 | 1.703 | 1.085 |
F8 | 0.180 | 1.703 | -1.085 |
C1 | C2 | H3 | Cl4 | Cl5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5300 | 1.0835 | 1.7655 | 1.7655 | 2.3751 | 2.3456 | 2.3456 | C2 | 1.5300 | 2.1244 | 2.6971 | 2.6971 | 1.3322 | 1.3392 | 1.3392 | H3 | 1.0835 | 2.1244 | 2.3485 | 2.3485 | 3.2698 | 2.5755 | 2.5755 | Cl4 | 1.7655 | 2.6971 | 2.3485 | 2.9371 | 3.0395 | 2.9638 | 3.8934 | Cl5 | 1.7655 | 2.6971 | 2.3485 | 2.9371 | 3.0395 | 3.8934 | 2.9638 | F6 | 2.3751 | 1.3322 | 3.2698 | 3.0395 | 3.0395 | 2.1717 | 2.1717 | F7 | 2.3456 | 1.3392 | 2.5755 | 2.9638 | 3.8934 | 2.1717 | 2.1704 | F8 | 2.3456 | 1.3392 | 2.5755 | 3.8934 | 2.9638 | 2.1717 | 2.1704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 111.971 | C1 | C2 | F7 | 109.494 | |
C1 | C2 | F8 | 109.494 | C2 | C1 | H3 | 107.524 | |
C2 | C1 | Cl4 | 109.642 | C2 | C1 | Cl5 | 109.642 | |
H3 | C1 | Cl4 | 108.664 | H3 | C1 | Cl5 | 108.664 | |
Cl4 | C1 | Cl5 | 112.565 | F6 | C2 | F7 | 108.770 | |
F6 | C2 | F8 | 108.770 | F7 | C2 | F8 | 108.265 |