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 | D4D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1793.993903 |
Energy at 298.15K | |
HF Energy | -1793.081597 |
Nuclear repulsion energy | 1449.649489 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 876 | 876 | 0.00 | |||
2 | A1 | 226 | 226 | 0.00 | |||
3 | B1 | 96 | 96 | 0.00 | |||
4 | B2 | 785 | 785 | 649.12 | |||
5 | B2 | 634 | 634 | 0.00 | |||
6 | B2 | 625 | 625 | 11.90 | |||
7 | B2 | 591 | 591 | 0.00 | |||
8 | B2 | 506 | 506 | 273.52 | |||
9 | E1 | 166 | 166 | 0.44 | |||
9 | E1 | 166 | 166 | 0.44 | |||
10 | E2 | 888 | 888 | 651.40 | |||
10 | E2 | 888 | 888 | 651.40 | |||
11 | E2 | 812 | 812 | 0.00 | |||
11 | E2 | 812 | 812 | 0.00 | |||
12 | E2 | 588 | 588 | 0.00 | |||
12 | E2 | 588 | 588 | 0.00 | |||
13 | E2 | 533 | 533 | 0.00 | |||
13 | E2 | 533 | 533 | 0.00 | |||
14 | E2 | 526 | 526 | 20.34 | |||
14 | E2 | 526 | 526 | 20.34 | |||
15 | E2 | 462 | 462 | 0.00 | |||
15 | E2 | 462 | 462 | 0.00 | |||
16 | E2 | 389 | 389 | 0.00 | |||
16 | E2 | 389 | 389 | 0.00 | |||
17 | E2 | 381 | 381 | 2.37 | |||
17 | E2 | 381 | 381 | 2.37 | |||
18 | E2 | 312 | 312 | 0.00 | |||
18 | E2 | 312 | 312 | 0.00 | |||
19 | E3 | 231 | 231 | 0.00 | |||
19 | E3 | 231 | 231 | 0.00 |
A | B | C |
---|---|---|
0.04262 | 0.02161 | 0.02161 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.167 |
S2 | 0.000 | 0.000 | -1.167 |
F3 | 0.000 | 1.613 | 1.165 |
F4 | -1.613 | 0.000 | 1.165 |
F5 | 0.000 | -1.613 | 1.165 |
F6 | 1.613 | 0.000 | 1.165 |
F7 | 0.000 | 0.000 | 2.757 |
F8 | 1.141 | 1.141 | -1.165 |
F9 | 1.141 | -1.141 | -1.165 |
F10 | -1.141 | -1.141 | -1.165 |
F11 | -1.141 | 1.141 | -1.165 |
F12 | 0.000 | 0.000 | -2.757 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.3334 | 1.6132 | 1.6132 | 1.6132 | 1.6132 | 1.5905 | 2.8354 | 2.8354 | 2.8354 | 2.8354 | 3.9239 | S2 | 2.3334 | 2.8354 | 2.8354 | 2.8354 | 2.8354 | 3.9239 | 1.6132 | 1.6132 | 1.6132 | 1.6132 | 1.5905 | F3 | 1.6132 | 2.8354 | 2.2814 | 3.2264 | 2.2814 | 2.2665 | 2.6370 | 3.7834 | 3.7834 | 2.6370 | 4.2410 | F4 | 1.6132 | 2.8354 | 2.2814 | 2.2814 | 3.2264 | 2.2665 | 3.7834 | 3.7834 | 2.6370 | 2.6370 | 4.2410 | F5 | 1.6132 | 2.8354 | 3.2264 | 2.2814 | 2.2814 | 2.2665 | 3.7834 | 2.6370 | 2.6370 | 3.7834 | 4.2410 | F6 | 1.6132 | 2.8354 | 2.2814 | 3.2264 | 2.2814 | 2.2665 | 2.6370 | 2.6370 | 3.7834 | 3.7834 | 4.2410 | F7 | 1.5905 | 3.9239 | 2.2665 | 2.2665 | 2.2665 | 2.2665 | 4.2410 | 4.2410 | 4.2410 | 4.2410 | 5.5144 | F8 | 2.8354 | 1.6132 | 2.6370 | 3.7834 | 3.7834 | 2.6370 | 4.2410 | 2.2814 | 3.2264 | 2.2814 | 2.2665 | F9 | 2.8354 | 1.6132 | 3.7834 | 3.7834 | 2.6370 | 2.6370 | 4.2410 | 2.2814 | 2.2814 | 3.2264 | 2.2665 | F10 | 2.8354 | 1.6132 | 3.7834 | 2.6370 | 2.6370 | 3.7834 | 4.2410 | 3.2264 | 2.2814 | 2.2814 | 2.2665 | F11 | 2.8354 | 1.6132 | 2.6370 | 2.6370 | 3.7834 | 3.7834 | 4.2410 | 2.2814 | 3.2264 | 2.2814 | 2.2665 | F12 | 3.9239 | 1.5905 | 4.2410 | 4.2410 | 4.2410 | 4.2410 | 5.5144 | 2.2665 | 2.2665 | 2.2665 | 2.2665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 89.942 | S1 | S2 | F9 | 89.942 | |
S1 | S2 | F10 | 89.942 | S1 | S2 | F11 | 89.942 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.942 | |
S2 | S1 | F4 | 89.942 | S2 | S1 | F5 | 89.942 | |
S2 | S1 | F6 | 89.942 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.884 | |
F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 90.058 | |
F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.884 | |
F4 | S1 | F7 | 90.058 | F5 | S1 | F6 | 90.000 | |
F5 | S1 | F7 | 90.058 | F6 | S1 | F7 | 90.058 | |
F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.884 | |
F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 90.058 | |
F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.884 | |
F9 | S2 | F12 | 90.058 | F10 | S2 | F11 | 90.000 | |
F10 | S2 | F12 | 90.058 | F11 | S2 | F12 | 90.058 |