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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -707.153469 |
Energy at 298.15K | |
HF Energy | -706.343343 |
Nuclear repulsion energy | 508.508192 |
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' | 1978 | 1842 | 129.46 | |||
2 | A' | 1483 | 1382 | 233.75 | |||
3 | A' | 1435 | 1337 | 166.63 | |||
4 | A' | 1370 | 1277 | 96.47 | |||
5 | A' | 1297 | 1209 | 121.18 | |||
6 | A' | 1093 | 1018 | 215.92 | |||
7 | A' | 776 | 723 | 20.06 | |||
8 | A' | 666 | 621 | 20.78 | |||
9 | A' | 616 | 574 | 3.52 | |||
10 | A' | 517 | 482 | 7.84 | |||
11 | A' | 376 | 351 | 3.74 | |||
12 | A' | 369 | 343 | 0.17 | |||
13 | A' | 254 | 236 | 1.61 | |||
14 | A' | 199 | 185 | 3.46 | |||
15 | A" | 1343 | 1251 | 271.51 | |||
16 | A" | 743 | 692 | 12.44 | |||
17 | A" | 600 | 559 | 0.49 | |||
18 | A" | 480 | 447 | 10.21 | |||
19 | A" | 257 | 240 | 2.92 | |||
20 | A" | 141 | 131 | 0.74 | |||
21 | A" | 8 | 7 | 0.00 |
A | B | C |
---|---|---|
0.08251 | 0.04241 | 0.03299 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.974 | 0.988 | 0.000 |
C2 | -0.238 | 0.491 | 0.000 |
C3 | -0.577 | -0.951 | 0.000 |
F4 | 1.216 | 2.304 | 0.000 |
F5 | 2.102 | 0.277 | 0.000 |
F6 | -1.321 | 1.322 | 0.000 |
F7 | 0.539 | -1.717 | 0.000 |
F8 | -1.321 | -1.269 | 1.093 |
F9 | -1.321 | -1.269 | -1.093 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | F8 | F9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3100 | 2.4830 | 1.3377 | 1.3331 | 2.3190 | 2.7395 | 3.3990 | 3.3990 | C2 | 1.3100 | 1.4810 | 2.3237 | 2.3493 | 1.3646 | 2.3404 | 2.3374 | 2.3374 | C3 | 2.4830 | 1.4810 | 3.7157 | 2.9466 | 2.3905 | 1.3539 | 1.3593 | 1.3593 | F4 | 1.3377 | 2.3237 | 3.7157 | 2.2122 | 2.7202 | 4.0770 | 4.5156 | 4.5156 | F5 | 1.3331 | 2.3493 | 2.9466 | 2.2122 | 3.5783 | 2.5328 | 3.9107 | 3.9107 | F6 | 2.3190 | 1.3646 | 2.3905 | 2.7202 | 3.5783 | 3.5621 | 2.8113 | 2.8113 | F7 | 2.7395 | 2.3404 | 1.3539 | 4.0770 | 2.5328 | 3.5621 | 2.2028 | 2.2028 | F8 | 3.3990 | 2.3374 | 1.3593 | 4.5156 | 3.9107 | 2.8113 | 2.2028 | 2.1854 | F9 | 3.3990 | 2.3374 | 1.3593 | 4.5156 | 3.9107 | 2.8113 | 2.2028 | 2.1854 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.543 | C1 | C2 | F6 | 120.223 | |
C2 | C1 | F4 | 122.704 | C2 | C1 | F5 | 125.455 | |
C2 | C3 | F7 | 111.213 | C2 | C3 | F8 | 110.684 | |
C2 | C3 | F9 | 110.684 | C3 | C2 | F6 | 114.234 | |
F4 | C1 | F5 | 111.841 | F7 | C3 | F8 | 108.563 | |
F7 | C3 | F9 | 108.563 | F8 | C3 | F8 | 0.000 |