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 | -1793.506501 |
Energy at 298.15K | |
HF Energy | -1792.800564 |
Nuclear repulsion energy | 1461.091475 |
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 | 932 | 932 | 0.00 | |||
2 | A1 | 689 | 689 | 0.00 | |||
3 | A1 | 603 | 603 | 0.00 | |||
4 | A1 | 249 | 249 | 0.00 | |||
5 | B1 | 112 | 112 | 0.00 | |||
6 | B2 | 846 | 846 | 580.00 | |||
7 | B2 | 667 | 667 | 0.94 | |||
8 | B2 | 527 | 527 | 235.73 | |||
9 | E2 | 971 | 971 | 588.61 | |||
9 | E2 | 971 | 971 | 588.61 | |||
10 | E2 | 900 | 900 | 0.00 | |||
10 | E2 | 900 | 900 | 0.00 | |||
11 | E2 | 643 | 643 | 0.00 | |||
11 | E2 | 643 | 643 | 0.00 | |||
12 | E2 | 534 | 534 | 0.00 | |||
12 | E2 | 534 | 534 | 0.00 | |||
13 | E2 | 527 | 527 | 18.73 | |||
13 | E2 | 527 | 527 | 18.73 | |||
14 | E2 | 468 | 468 | 0.00 | |||
14 | E2 | 467 | 467 | 0.00 | |||
15 | E2 | 393 | 393 | 0.00 | |||
15 | E2 | 393 | 393 | 0.00 | |||
16 | E2 | 388 | 388 | 2.65 | |||
16 | E2 | 388 | 388 | 2.65 | |||
17 | E2 | 322 | 322 | 0.00 | |||
17 | E2 | 321 | 321 | 0.00 | |||
18 | E2 | 240 | 240 | 0.00 | |||
18 | E2 | 240 | 240 | 0.00 | |||
19 | E2 | 179 | 179 | 0.40 | |||
19 | E2 | 179 | 179 | 0.40 |
A | B | C |
---|---|---|
0.04277 | 0.02220 | 0.02220 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.135 |
S2 | 0.000 | 0.000 | -1.135 |
F3 | 0.000 | 1.610 | 1.139 |
F4 | -1.610 | 0.000 | 1.139 |
F5 | 0.000 | -1.610 | 1.139 |
F6 | 1.610 | 0.000 | 1.139 |
F7 | 0.000 | 0.000 | 2.728 |
F8 | 1.139 | 1.139 | -1.139 |
F9 | 1.139 | -1.139 | -1.139 |
F10 | -1.139 | -1.139 | -1.139 |
F11 | -1.139 | 1.139 | -1.139 |
F12 | 0.000 | 0.000 | -2.728 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2699 | 1.6103 | 1.6103 | 1.6103 | 1.6103 | 1.5932 | 2.7866 | 2.7866 | 2.7866 | 2.7866 | 3.8631 | S2 | 2.2699 | 2.7866 | 2.7866 | 2.7866 | 2.7866 | 3.8631 | 1.6103 | 1.6103 | 1.6103 | 1.6103 | 1.5932 | F3 | 1.6103 | 2.7866 | 2.2773 | 3.2206 | 2.2773 | 2.2622 | 2.5906 | 3.7477 | 3.7477 | 2.5906 | 4.1893 | F4 | 1.6103 | 2.7866 | 2.2773 | 2.2773 | 3.2206 | 2.2622 | 3.7477 | 3.7477 | 2.5906 | 2.5906 | 4.1893 | F5 | 1.6103 | 2.7866 | 3.2206 | 2.2773 | 2.2773 | 2.2622 | 3.7477 | 2.5906 | 2.5906 | 3.7477 | 4.1893 | F6 | 1.6103 | 2.7866 | 2.2773 | 3.2206 | 2.2773 | 2.2622 | 2.5906 | 2.5906 | 3.7477 | 3.7477 | 4.1893 | F7 | 1.5932 | 3.8631 | 2.2622 | 2.2622 | 2.2622 | 2.2622 | 4.1893 | 4.1893 | 4.1893 | 4.1893 | 5.4563 | F8 | 2.7866 | 1.6103 | 2.5906 | 3.7477 | 3.7477 | 2.5906 | 4.1893 | 2.2773 | 3.2206 | 2.2773 | 2.2622 | F9 | 2.7866 | 1.6103 | 3.7477 | 3.7477 | 2.5906 | 2.5906 | 4.1893 | 2.2773 | 2.2773 | 3.2206 | 2.2622 | F10 | 2.7866 | 1.6103 | 3.7477 | 2.5906 | 2.5906 | 3.7477 | 4.1893 | 3.2206 | 2.2773 | 2.2773 | 2.2622 | F11 | 2.7866 | 1.6103 | 2.5906 | 2.5906 | 3.7477 | 3.7477 | 4.1893 | 2.2773 | 3.2206 | 2.2773 | 2.2622 | F12 | 3.8631 | 1.5932 | 4.1893 | 4.1893 | 4.1893 | 4.1893 | 5.4563 | 2.2622 | 2.2622 | 2.2622 | 2.2622 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.156 | S1 | S2 | F9 | 90.156 | |
S1 | S2 | F10 | 90.156 | S1 | S2 | F11 | 90.156 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.156 | |
S2 | S1 | F4 | 90.156 | S2 | S1 | F5 | 90.156 | |
S2 | S1 | F6 | 90.156 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.689 | |
F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.844 | |
F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.689 | |
F4 | S1 | F7 | 89.844 | F5 | S1 | F6 | 90.000 | |
F5 | S1 | F7 | 89.844 | F6 | S1 | F7 | 89.844 | |
F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.689 | |
F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.844 | |
F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.689 | |
F9 | S2 | F12 | 89.844 | F10 | S2 | F11 | 90.000 | |
F10 | S2 | F12 | 89.844 | F11 | S2 | F12 | 89.844 |