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 | D6H | 1A1G |
hartrees | |
---|---|
Energy at 0K | -826.922208 |
Energy at 298.15K | -826.923048 |
HF Energy | -826.341334 |
Nuclear repulsion energy | 731.573463 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 1540 | 1462 | 0.00 | |||
2 | A1g | 568 | 539 | 0.00 | |||
3 | A2g | 781 | 742 | 0.00 | |||
4 | A2u | 215 | 204 | 5.55 | |||
5 | B1u | 1363 | 1294 | 0.00 | |||
6 | B1u | 596 | 566 | 0.00 | |||
7 | B2g | 412 | 391 | 0.00 | |||
8 | B2g | 179 | 170 | 0.00 | |||
9 | B2u | 1352 | 1283 | 0.00 | |||
10 | B2u | 264 | 251 | 0.00 | |||
11 | E1g | 370 | 352 | 0.00 | |||
11 | E1g | 370 | 352 | 0.00 | |||
12 | E1u | 1576 | 1496 | 323.72 | |||
12 | E1u | 1576 | 1496 | 323.71 | |||
13 | E1u | 1026 | 974 | 215.85 | |||
13 | E1u | 1026 | 974 | 215.88 | |||
14 | E1u | 311 | 295 | 1.46 | |||
14 | E1u | 311 | 295 | 1.46 | |||
15 | E2g | 1703 | 1617 | 0.00 | |||
15 | E2g | 1703 | 1616 | 0.00 | |||
16 | E2g | 1195 | 1134 | 0.00 | |||
16 | E2g | 1195 | 1134 | 0.00 | |||
17 | E2g | 446 | 423 | 0.00 | |||
17 | E2g | 446 | 423 | 0.00 | |||
18 | E2g | 258 | 245 | 0.00 | |||
18 | E2g | 258 | 245 | 0.00 | |||
19 | E2u | 594 | 563 | 0.00 | |||
19 | E2u | 593 | 563 | 0.00 | |||
20 | E2u | 137 | 130 | 0.00 | |||
20 | E2u | 137 | 130 | 0.00 |
A | B | C |
---|---|---|
0.03410 | 0.03410 | 0.01705 |
Point Group is D6h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.392 | 0.000 |
C2 | 1.206 | 0.696 | 0.000 |
C3 | 1.206 | -0.696 | 0.000 |
C4 | 0.000 | -1.392 | 0.000 |
C5 | -1.206 | -0.696 | 0.000 |
C6 | -1.206 | 0.696 | 0.000 |
F7 | 0.000 | 2.729 | 0.000 |
F8 | 2.363 | 1.365 | 0.000 |
F9 | 2.363 | -1.365 | 0.000 |
F10 | 0.000 | -2.729 | 0.000 |
F11 | -2.363 | -1.365 | 0.000 |
F12 | -2.363 | 1.365 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3924 | 2.4117 | 2.7848 | 2.4117 | 1.3924 | 1.3367 | 2.3637 | 3.6314 | 4.1215 | 3.6314 | 2.3637 | C2 | 1.3924 | 1.3924 | 2.4117 | 2.7848 | 2.4117 | 2.3637 | 1.3367 | 2.3637 | 3.6314 | 4.1215 | 3.6314 | C3 | 2.4117 | 1.3924 | 1.3924 | 2.4117 | 2.7848 | 3.6314 | 2.3637 | 1.3367 | 2.3637 | 3.6314 | 4.1215 | C4 | 2.7848 | 2.4117 | 1.3924 | 1.3924 | 2.4117 | 4.1215 | 3.6314 | 2.3637 | 1.3367 | 2.3637 | 3.6314 | C5 | 2.4117 | 2.7848 | 2.4117 | 1.3924 | 1.3924 | 3.6314 | 4.1215 | 3.6314 | 2.3637 | 1.3367 | 2.3637 | C6 | 1.3924 | 2.4117 | 2.7848 | 2.4117 | 1.3924 | 2.3637 | 3.6314 | 4.1215 | 3.6314 | 2.3637 | 1.3367 | F7 | 1.3367 | 2.3637 | 3.6314 | 4.1215 | 3.6314 | 2.3637 | 2.7291 | 4.7270 | 5.4583 | 4.7270 | 2.7291 | F8 | 2.3637 | 1.3367 | 2.3637 | 3.6314 | 4.1215 | 3.6314 | 2.7291 | 2.7291 | 4.7270 | 5.4583 | 4.7270 | F9 | 3.6314 | 2.3637 | 1.3367 | 2.3637 | 3.6314 | 4.1215 | 4.7270 | 2.7291 | 2.7291 | 4.7270 | 5.4583 | F10 | 4.1215 | 3.6314 | 2.3637 | 1.3367 | 2.3637 | 3.6314 | 5.4583 | 4.7270 | 2.7291 | 2.7291 | 4.7270 | F11 | 3.6314 | 4.1215 | 3.6314 | 2.3637 | 1.3367 | 2.3637 | 4.7270 | 5.4583 | 4.7270 | 2.7291 | 2.7291 | F12 | 2.3637 | 3.6314 | 4.1215 | 3.6314 | 2.3637 | 1.3367 | 2.7291 | 4.7270 | 5.4583 | 4.7270 | 2.7291 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.000 | C1 | C2 | F8 | 120.000 | |
C1 | C6 | C5 | 120.000 | C1 | C6 | F12 | 120.000 | |
C2 | C1 | C6 | 120.000 | C2 | C1 | F7 | 120.000 | |
C2 | C3 | C4 | 120.000 | C2 | C3 | F9 | 120.000 | |
C3 | C2 | F8 | 120.000 | C3 | C4 | C5 | 120.000 | |
C3 | C4 | F10 | 120.000 | C4 | C3 | F9 | 120.000 | |
C4 | C5 | C6 | 120.000 | C4 | C5 | F11 | 120.000 | |
C5 | C4 | F10 | 120.000 | C5 | C6 | F12 | 120.000 | |
C6 | C1 | F7 | 120.000 | C6 | C5 | F11 | 120.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.304 | |||
2 | C | 0.304 | |||
3 | C | 0.304 | |||
4 | C | 0.304 | |||
5 | C | 0.304 | |||
6 | C | 0.304 | |||
7 | F | -0.304 | |||
8 | F | -0.304 | |||
9 | F | -0.304 | |||
10 | F | -0.304 | |||
11 | F | -0.304 | |||
12 | F | -0.304 |
x | y | z | |
---|---|---|---|
x | 11.128 | 0.000 | 0.000 |
y | 0.000 | 11.128 | 0.000 |
z | 0.000 | 0.000 | 4.047 |
<r2> | 512.432 |
---|---|
(<r2>)1/2 | 22.637 |