Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1752.999972 |
Energy at 298.15K | -1753.001246 |
HF Energy | -1752.302746 |
Nuclear repulsion energy | 670.548949 |
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 | 1151 | 1111 | 33.56 | |||
2 | A | 1036 | 1000 | 167.73 | |||
3 | A | 990 | 956 | 163.02 | |||
4 | A | 967 | 933 | 41.21 | |||
5 | A | 842 | 813 | 147.22 | |||
6 | A | 752 | 726 | 188.64 | |||
7 | A | 573 | 553 | 7.69 | |||
8 | A | 477 | 460 | 5.01 | |||
9 | A | 412 | 398 | 2.25 | |||
10 | A | 393 | 380 | 1.69 | |||
11 | A | 358 | 346 | 2.59 | |||
12 | A | 321 | 310 | 0.97 | |||
13 | A | 290 | 280 | 0.50 | |||
14 | A | 268 | 259 | 0.14 | |||
15 | A | 228 | 220 | 0.21 | |||
16 | A | 189 | 182 | 2.58 | |||
17 | A | 154 | 149 | 1.11 | |||
18 | A | 67 | 65 | 0.58 |
A | B | C |
---|---|---|
0.04817 | 0.03334 | 0.02730 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.585 | 0.145 | 0.300 |
C2 | -0.731 | -0.528 | -0.230 |
F3 | 0.462 | 0.249 | 1.728 |
Cl4 | 2.066 | -0.904 | -0.069 |
Cl5 | 0.792 | 1.851 | -0.389 |
Cl6 | -2.269 | 0.372 | 0.246 |
F7 | -0.665 | -0.629 | -1.648 |
F8 | -0.812 | -1.855 | 0.273 |
C1 | C2 | F3 | Cl4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5702 | 1.4369 | 1.8523 | 1.8514 | 2.8630 | 2.4407 | 2.4404 | C2 | 1.5702 | 2.4211 | 2.8266 | 2.8288 | 1.8440 | 1.4229 | 1.4220 | F3 | 1.4369 | 2.4211 | 2.6705 | 2.6752 | 3.1097 | 3.6659 | 2.8584 | Cl4 | 1.8523 | 2.8266 | 2.6705 | 3.0526 | 4.5294 | 3.1667 | 3.0505 | Cl5 | 1.8514 | 2.8288 | 2.6752 | 3.0526 | 3.4576 | 3.1394 | 4.0925 | Cl6 | 2.8630 | 1.8440 | 3.1097 | 4.5294 | 3.4576 | 2.6753 | 2.6612 | F7 | 2.4407 | 1.4229 | 3.6659 | 3.1667 | 3.1394 | 2.6753 | 2.2839 | F8 | 2.4404 | 1.4220 | 2.8584 | 3.0505 | 4.0925 | 2.6612 | 2.2839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 113.737 | C1 | C2 | F7 | 109.162 | |
C1 | C2 | F8 | 109.189 | C2 | C1 | F3 | 107.160 | |
C2 | C1 | Cl4 | 111.089 | C2 | C1 | Cl5 | 111.268 | |
F3 | C1 | Cl4 | 107.894 | F3 | C1 | Cl5 | 108.233 | |
Cl4 | C1 | Cl5 | 111.017 | Cl6 | C2 | F7 | 109.277 | |
Cl6 | C2 | F8 | 108.448 | F7 | C2 | F8 | 106.797 |