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 | -1791.864765 |
Energy at 298.15K | |
HF Energy | -1789.471302 |
Nuclear repulsion energy | 1464.881421 |
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 | 935 | 886 | 0.00 | |||
2 | A1 | 697 | 660 | 0.00 | |||
3 | A1 | 632 | 599 | 0.00 | |||
4 | A1 | 245 | 232 | 0.00 | |||
5 | B1 | 104 | 98 | 0.00 | |||
6 | B2 | 842 | 799 | 689.38 | |||
7 | B2 | 680 | 645 | 13.72 | |||
8 | B2 | 548 | 519 | 263.12 | |||
9 | E1 | 977 | 926 | 714.17 | |||
9 | E1 | 977 | 926 | 714.17 | |||
10 | E1 | 568 | 538 | 25.31 | |||
10 | E1 | 568 | 538 | 25.31 | |||
11 | E1 | 414 | 393 | 2.26 | |||
11 | E1 | 414 | 393 | 2.26 | |||
12 | E1 | 179 | 170 | 0.51 | |||
12 | E1 | 179 | 170 | 0.51 | |||
13 | E2 | 640 | 606 | 0.00 | |||
13 | E2 | 640 | 606 | 0.00 | |||
14 | E2 | 502 | 476 | 0.00 | |||
14 | E2 | 502 | 476 | 0.00 | |||
15 | E2 | 339 | 321 | 0.00 | |||
15 | E2 | 339 | 321 | 0.00 | |||
16 | E3 | 906 | 859 | 0.00 | |||
16 | E3 | 906 | 859 | 0.00 | |||
17 | E3 | 577 | 547 | 0.00 | |||
17 | E3 | 577 | 547 | 0.00 | |||
18 | E3 | 424 | 402 | 0.00 | |||
18 | E3 | 424 | 402 | 0.00 | |||
19 | E3 | 251 | 238 | 0.00 | |||
19 | E3 | 251 | 238 | 0.00 |
A | B | C |
---|---|---|
0.04368 | 0.02201 | 0.02201 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.154 |
S2 | 0.000 | 0.000 | -1.154 |
F3 | 0.000 | 1.593 | 1.159 |
F4 | -1.593 | 0.000 | 1.159 |
F5 | 0.000 | -1.593 | 1.159 |
F6 | 1.593 | 0.000 | 1.159 |
F7 | 0.000 | 0.000 | 2.734 |
F8 | 1.127 | 1.127 | -1.159 |
F9 | 1.127 | -1.127 | -1.159 |
F10 | -1.127 | -1.127 | -1.159 |
F11 | -1.127 | 1.127 | -1.159 |
F12 | 0.000 | 0.000 | -2.734 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.3072 | 1.5934 | 1.5934 | 1.5934 | 1.5934 | 1.5801 | 2.8082 | 2.8082 | 2.8082 | 2.8082 | 3.8873 | S2 | 2.3072 | 2.8082 | 2.8082 | 2.8082 | 2.8082 | 3.8873 | 1.5934 | 1.5934 | 1.5934 | 1.5934 | 1.5801 | F3 | 1.5934 | 2.8082 | 2.2534 | 3.1869 | 2.2534 | 2.2404 | 2.6188 | 3.7470 | 3.7470 | 2.6188 | 4.2060 | F4 | 1.5934 | 2.8082 | 2.2534 | 2.2534 | 3.1869 | 2.2404 | 3.7470 | 3.7470 | 2.6188 | 2.6188 | 4.2060 | F5 | 1.5934 | 2.8082 | 3.1869 | 2.2534 | 2.2534 | 2.2404 | 3.7470 | 2.6188 | 2.6188 | 3.7470 | 4.2060 | F6 | 1.5934 | 2.8082 | 2.2534 | 3.1869 | 2.2534 | 2.2404 | 2.6188 | 2.6188 | 3.7470 | 3.7470 | 4.2060 | F7 | 1.5801 | 3.8873 | 2.2404 | 2.2404 | 2.2404 | 2.2404 | 4.2060 | 4.2060 | 4.2060 | 4.2060 | 5.4674 | F8 | 2.8082 | 1.5934 | 2.6188 | 3.7470 | 3.7470 | 2.6188 | 4.2060 | 2.2534 | 3.1869 | 2.2534 | 2.2404 | F9 | 2.8082 | 1.5934 | 3.7470 | 3.7470 | 2.6188 | 2.6188 | 4.2060 | 2.2534 | 2.2534 | 3.1869 | 2.2404 | F10 | 2.8082 | 1.5934 | 3.7470 | 2.6188 | 2.6188 | 3.7470 | 4.2060 | 3.1869 | 2.2534 | 2.2534 | 2.2404 | F11 | 2.8082 | 1.5934 | 2.6188 | 2.6188 | 3.7470 | 3.7470 | 4.2060 | 2.2534 | 3.1869 | 2.2534 | 2.2404 | F12 | 3.8873 | 1.5801 | 4.2060 | 4.2060 | 4.2060 | 4.2060 | 5.4674 | 2.2404 | 2.2404 | 2.2404 | 2.2404 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.186 | S1 | S2 | F9 | 90.186 | |
S1 | S2 | F10 | 90.186 | S1 | S2 | F11 | 90.186 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.186 | |
S2 | S1 | F4 | 90.186 | S2 | S1 | F5 | 90.186 | |
S2 | S1 | F6 | 90.186 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.628 | |
F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.814 | |
F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.628 | |
F4 | S1 | F7 | 89.814 | F5 | S1 | F6 | 89.999 | |
F5 | S1 | F7 | 89.814 | F6 | S1 | F7 | 89.814 | |
F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.628 | |
F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.814 | |
F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.628 | |
F9 | S2 | F12 | 89.814 | F10 | S2 | F11 | 89.999 | |
F10 | S2 | F12 | 89.814 | F11 | S2 | F12 | 89.814 |