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 | -1792.778882 |
Energy at 298.15K | |
HF Energy | -1789.589137 |
Nuclear repulsion energy | 1478.217800 |
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 | 942 | 894 | 0.00 | |||
2 | A1 | 702 | 667 | 0.00 | |||
3 | A1 | 640 | 608 | 0.00 | |||
4 | A1 | 252 | 239 | 0.00 | |||
5 | B1 | 110 | 104 | 0.00 | |||
6 | B2 | 844 | 802 | 636.31 | |||
7 | B2 | 688 | 653 | 22.11 | |||
8 | B2 | 551 | 523 | 218.30 | |||
9 | E1 | 963 | 914 | 664.28 | |||
9 | E1 | 963 | 914 | 664.28 | |||
10 | E1 | 569 | 540 | 18.38 | |||
10 | E1 | 569 | 540 | 18.38 | |||
11 | E1 | 415 | 394 | 1.84 | |||
11 | E1 | 415 | 394 | 1.84 | |||
12 | E1 | 186 | 177 | 0.28 | |||
12 | E1 | 186 | 177 | 0.28 | |||
13 | E2 | 638 | 606 | 0.00 | |||
13 | E2 | 638 | 606 | 0.00 | |||
14 | E2 | 502 | 476 | 0.00 | |||
14 | E2 | 502 | 476 | 0.00 | |||
15 | E2 | 344 | 326 | 0.00 | |||
15 | E2 | 344 | 326 | 0.00 | |||
16 | E3 | 885 | 841 | 0.00 | |||
16 | E3 | 885 | 841 | 0.00 | |||
17 | E3 | 580 | 550 | 0.00 | |||
17 | E3 | 580 | 550 | 0.00 | |||
18 | E3 | 424 | 403 | 0.00 | |||
18 | E3 | 424 | 403 | 0.00 | |||
19 | E3 | 257 | 244 | 0.00 | |||
19 | E3 | 257 | 244 | 0.00 |
A | B | C |
---|---|---|
0.04417 | 0.02254 | 0.02254 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.134 |
S2 | 0.000 | 0.000 | -1.134 |
F3 | 0.000 | 1.585 | 1.139 |
F4 | -1.585 | 0.000 | 1.139 |
F5 | 0.000 | -1.585 | 1.139 |
F6 | 1.585 | 0.000 | 1.139 |
F7 | 0.000 | 0.000 | 2.702 |
F8 | 1.121 | 1.121 | -1.139 |
F9 | 1.121 | -1.121 | -1.139 |
F10 | -1.121 | -1.121 | -1.139 |
F11 | -1.121 | 1.121 | -1.139 |
F12 | 0.000 | 0.000 | -2.702 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2678 | 1.5847 | 1.5847 | 1.5847 | 1.5847 | 1.5680 | 2.7711 | 2.7711 | 2.7711 | 2.7711 | 3.8358 | S2 | 2.2678 | 2.7711 | 2.7711 | 2.7711 | 2.7711 | 3.8358 | 1.5847 | 1.5847 | 1.5847 | 1.5847 | 1.5680 | F3 | 1.5847 | 2.7711 | 2.2411 | 3.1694 | 2.2411 | 2.2255 | 2.5815 | 3.7104 | 3.7104 | 2.5815 | 4.1554 | F4 | 1.5847 | 2.7711 | 2.2411 | 2.2411 | 3.1694 | 2.2255 | 3.7104 | 3.7104 | 2.5815 | 2.5815 | 4.1554 | F5 | 1.5847 | 2.7711 | 3.1694 | 2.2411 | 2.2411 | 2.2255 | 3.7104 | 2.5815 | 2.5815 | 3.7104 | 4.1554 | F6 | 1.5847 | 2.7711 | 2.2411 | 3.1694 | 2.2411 | 2.2255 | 2.5815 | 2.5815 | 3.7104 | 3.7104 | 4.1554 | F7 | 1.5680 | 3.8358 | 2.2255 | 2.2255 | 2.2255 | 2.2255 | 4.1554 | 4.1554 | 4.1554 | 4.1554 | 5.4038 | F8 | 2.7711 | 1.5847 | 2.5815 | 3.7104 | 3.7104 | 2.5815 | 4.1554 | 2.2411 | 3.1694 | 2.2411 | 2.2255 | F9 | 2.7711 | 1.5847 | 3.7104 | 3.7104 | 2.5815 | 2.5815 | 4.1554 | 2.2411 | 2.2411 | 3.1694 | 2.2255 | F10 | 2.7711 | 1.5847 | 3.7104 | 2.5815 | 2.5815 | 3.7104 | 4.1554 | 3.1694 | 2.2411 | 2.2411 | 2.2255 | F11 | 2.7711 | 1.5847 | 2.5815 | 2.5815 | 3.7104 | 3.7104 | 4.1554 | 2.2411 | 3.1694 | 2.2411 | 2.2255 | F12 | 3.8358 | 1.5680 | 4.1554 | 4.1554 | 4.1554 | 4.1554 | 5.4038 | 2.2255 | 2.2255 | 2.2255 | 2.2255 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.199 | S1 | S2 | F9 | 90.199 | |
S1 | S2 | F10 | 90.199 | S1 | S2 | F11 | 90.199 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.199 | |
S2 | S1 | F4 | 90.199 | S2 | S1 | F5 | 90.199 | |
S2 | S1 | F6 | 90.199 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.602 | |
F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.801 | |
F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.602 | |
F4 | S1 | F7 | 89.801 | F5 | S1 | F6 | 89.999 | |
F5 | S1 | F7 | 89.801 | F6 | S1 | F7 | 89.801 | |
F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.602 | |
F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.801 | |
F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.602 | |
F9 | S2 | F12 | 89.801 | F10 | S2 | F11 | 89.999 | |
F10 | S2 | F12 | 89.801 | F11 | S2 | F12 | 89.801 |