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 | -1793.577391 |
Energy at 298.15K | |
HF Energy | -1792.844597 |
Nuclear repulsion energy | 1446.017020 |
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 | 885 | 842 | 0.00 | |||
2 | ?a | 802 | 762 | 647.57 | |||
3 | ?a | 653 | 621 | 0.00 | |||
4 | ?a | 638 | 607 | 5.76 | |||
5 | ?a | 587 | 558 | 0.00 | |||
6 | ?a | 503 | 478 | 269.84 | |||
7 | A1 | 219 | 208 | 0.00 | |||
8 | B1 | 89 | 85 | 0.00 | |||
9 | B2 | 916 | 872 | 669.94 | |||
9 | B2 | 916 | 872 | 669.94 | |||
10 | B2 | 846 | 804 | 0.00 | |||
10 | B2 | 846 | 804 | 0.00 | |||
11 | B2 | 529 | 503 | 0.00 | |||
11 | B2 | 529 | 503 | 0.00 | |||
12 | B2 | 522 | 496 | 17.56 | |||
12 | B2 | 522 | 496 | 17.56 | |||
13 | B2 | 386 | 367 | 0.00 | |||
13 | B2 | 386 | 367 | 0.00 | |||
14 | B2 | 379 | 360 | 1.49 | |||
14 | B2 | 379 | 360 | 1.49 | |||
15 | E2 | 606 | 576 | 0.00 | |||
15 | E2 | 606 | 576 | 0.00 | |||
16 | E2 | 459 | 437 | 0.00 | |||
16 | E2 | 459 | 437 | 0.00 | |||
17 | E2 | 307 | 292 | 0.00 | |||
17 | E2 | 307 | 292 | 0.00 | |||
18 | E2 | 226 | 215 | 0.00 | |||
18 | E2 | 226 | 215 | 0.00 | |||
19 | E2 | 162 | 154 | 0.23 | |||
19 | E2 | 162 | 154 | 0.23 |
A | B | C |
---|---|---|
0.04241 | 0.02151 | 0.02151 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.166 |
S2 | 0.000 | 0.000 | -1.166 |
F3 | 0.000 | 1.617 | 1.169 |
F4 | -1.617 | 0.000 | 1.169 |
F5 | 0.000 | -1.617 | 1.169 |
F6 | 1.617 | 0.000 | 1.169 |
F7 | 0.000 | 0.000 | 2.765 |
F8 | 1.144 | 1.144 | -1.169 |
F9 | 1.144 | -1.144 | -1.169 |
F10 | -1.144 | -1.144 | -1.169 |
F11 | -1.144 | 1.144 | -1.169 |
F12 | 0.000 | 0.000 | -2.765 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.3310 | 1.6173 | 1.6173 | 1.6173 | 1.6173 | 1.5991 | 2.8401 | 2.8401 | 2.8401 | 2.8401 | 3.9302 | S2 | 2.3310 | 2.8401 | 2.8401 | 2.8401 | 2.8401 | 3.9302 | 1.6173 | 1.6173 | 1.6173 | 1.6173 | 1.5991 | F3 | 1.6173 | 2.8401 | 2.2871 | 3.2345 | 2.2871 | 2.2718 | 2.6457 | 3.7944 | 3.7944 | 2.6457 | 4.2533 | F4 | 1.6173 | 2.8401 | 2.2871 | 2.2871 | 3.2345 | 2.2718 | 3.7944 | 3.7944 | 2.6457 | 2.6457 | 4.2533 | F5 | 1.6173 | 2.8401 | 3.2345 | 2.2871 | 2.2871 | 2.2718 | 3.7944 | 2.6457 | 2.6457 | 3.7944 | 4.2533 | F6 | 1.6173 | 2.8401 | 2.2871 | 3.2345 | 2.2871 | 2.2718 | 2.6457 | 2.6457 | 3.7944 | 3.7944 | 4.2533 | F7 | 1.5991 | 3.9302 | 2.2718 | 2.2718 | 2.2718 | 2.2718 | 4.2533 | 4.2533 | 4.2533 | 4.2533 | 5.5293 | F8 | 2.8401 | 1.6173 | 2.6457 | 3.7944 | 3.7944 | 2.6457 | 4.2533 | 2.2871 | 3.2345 | 2.2871 | 2.2718 | F9 | 2.8401 | 1.6173 | 3.7944 | 3.7944 | 2.6457 | 2.6457 | 4.2533 | 2.2871 | 2.2871 | 3.2345 | 2.2718 | F10 | 2.8401 | 1.6173 | 3.7944 | 2.6457 | 2.6457 | 3.7944 | 4.2533 | 3.2345 | 2.2871 | 2.2871 | 2.2718 | F11 | 2.8401 | 1.6173 | 2.6457 | 2.6457 | 3.7944 | 3.7944 | 4.2533 | 2.2871 | 3.2345 | 2.2871 | 2.2718 | F12 | 3.9302 | 1.5991 | 4.2533 | 4.2533 | 4.2533 | 4.2533 | 5.5293 | 2.2718 | 2.2718 | 2.2718 | 2.2718 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.128 | S1 | S2 | F9 | 90.128 | |
S1 | S2 | F10 | 90.128 | S1 | S2 | F11 | 90.128 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.128 | |
S2 | S1 | F4 | 90.128 | S2 | S1 | F5 | 90.128 | |
S2 | S1 | F6 | 90.128 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.744 | |
F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.872 | |
F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.744 | |
F4 | S1 | F7 | 89.872 | F5 | S1 | F6 | 90.000 | |
F5 | S1 | F7 | 89.872 | F6 | S1 | F7 | 89.872 | |
F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.744 | |
F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.872 | |
F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.744 | |
F9 | S2 | F12 | 89.872 | F10 | S2 | F11 | 90.000 | |
F10 | S2 | F12 | 89.872 | F11 | S2 | F12 | 89.872 |