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 | -1790.600538 |
Energy at 298.15K | |
HF Energy | -1789.066797 |
Nuclear repulsion energy | 1492.807268 |
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 | 1038 | 961 | 0.00 | |||
2 | A1 | 770 | 713 | 0.00 | |||
3 | A1 | 675 | 625 | 0.00 | |||
4 | A1 | 297 | 275 | 0.00 | |||
5 | B1 | 133 | 123 | 0.00 | |||
6 | B2 | 923 | 854 | 657.00 | |||
7 | B2 | 743 | 688 | 7.50 | |||
8 | B2 | 582 | 539 | 269.18 | |||
9 | E1 | 1075 | 995 | 705.52 | |||
9 | E1 | 1075 | 995 | 705.52 | |||
10 | E1 | 584 | 540 | 29.16 | |||
10 | E1 | 584 | 540 | 29.16 | |||
11 | E1 | 435 | 403 | 3.99 | |||
11 | E1 | 435 | 403 | 3.99 | |||
12 | E1 | 205 | 190 | 0.50 | |||
12 | E1 | 205 | 190 | 0.50 | |||
13 | E2 | 709 | 656 | 0.00 | |||
13 | E2 | 709 | 656 | 0.00 | |||
14 | E2 | 518 | 480 | 0.00 | |||
14 | E2 | 518 | 480 | 0.00 | |||
15 | E2 | 365 | 338 | 0.00 | |||
15 | E2 | 365 | 338 | 0.00 | |||
16 | E3 | 997 | 923 | 0.00 | |||
16 | E3 | 997 | 923 | 0.00 | |||
17 | E3 | 595 | 551 | 0.00 | |||
17 | E3 | 595 | 551 | 0.00 | |||
18 | E3 | 440 | 407 | 0.00 | |||
18 | E3 | 440 | 407 | 0.00 | |||
19 | E3 | 280 | 260 | 0.00 | |||
19 | E3 | 280 | 260 | 0.00 |
A | B | C |
---|---|---|
0.04459 | 0.02320 | 0.02320 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.103 |
S2 | 0.000 | 0.000 | -1.103 |
F3 | 0.000 | 1.577 | 1.116 |
F4 | -1.577 | 0.000 | 1.116 |
F5 | 0.000 | -1.577 | 1.116 |
F6 | 1.577 | 0.000 | 1.116 |
F7 | 0.000 | 0.000 | 2.669 |
F8 | 1.115 | 1.115 | -1.116 |
F9 | 1.115 | -1.115 | -1.116 |
F10 | -1.115 | -1.115 | -1.116 |
F11 | -1.115 | 1.115 | -1.116 |
F12 | 0.000 | 0.000 | -2.669 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2054 | 1.5773 | 1.5773 | 1.5773 | 1.5773 | 1.5665 | 2.7219 | 2.7219 | 2.7219 | 2.7219 | 3.7719 | S2 | 2.2054 | 2.7219 | 2.7219 | 2.7219 | 2.7219 | 3.7719 | 1.5773 | 1.5773 | 1.5773 | 1.5773 | 1.5665 | F3 | 1.5773 | 2.7219 | 2.2305 | 3.1544 | 2.2305 | 2.2139 | 2.5369 | 3.6704 | 3.6704 | 2.5369 | 4.1004 | F4 | 1.5773 | 2.7219 | 2.2305 | 2.2305 | 3.1544 | 2.2139 | 3.6704 | 3.6704 | 2.5369 | 2.5369 | 4.1004 | F5 | 1.5773 | 2.7219 | 3.1544 | 2.2305 | 2.2305 | 2.2139 | 3.6704 | 2.5369 | 2.5369 | 3.6704 | 4.1004 | F6 | 1.5773 | 2.7219 | 2.2305 | 3.1544 | 2.2305 | 2.2139 | 2.5369 | 2.5369 | 3.6704 | 3.6704 | 4.1004 | F7 | 1.5665 | 3.7719 | 2.2139 | 2.2139 | 2.2139 | 2.2139 | 4.1004 | 4.1004 | 4.1004 | 4.1004 | 5.3384 | F8 | 2.7219 | 1.5773 | 2.5369 | 3.6704 | 3.6704 | 2.5369 | 4.1004 | 2.2305 | 3.1544 | 2.2305 | 2.2139 | F9 | 2.7219 | 1.5773 | 3.6704 | 3.6704 | 2.5369 | 2.5369 | 4.1004 | 2.2305 | 2.2305 | 3.1544 | 2.2139 | F10 | 2.7219 | 1.5773 | 3.6704 | 2.5369 | 2.5369 | 3.6704 | 4.1004 | 3.1544 | 2.2305 | 2.2305 | 2.2139 | F11 | 2.7219 | 1.5773 | 2.5369 | 2.5369 | 3.6704 | 3.6704 | 4.1004 | 2.2305 | 3.1544 | 2.2305 | 2.2139 | F12 | 3.7719 | 1.5665 | 4.1004 | 4.1004 | 4.1004 | 4.1004 | 5.3384 | 2.2139 | 2.2139 | 2.2139 | 2.2139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.470 | S1 | S2 | F9 | 90.470 | |
S1 | S2 | F10 | 90.470 | S1 | S2 | F11 | 90.470 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.470 | |
S2 | S1 | F4 | 90.470 | S2 | S1 | F5 | 90.470 | |
S2 | S1 | F6 | 90.470 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.996 | F3 | S1 | F5 | 179.060 | |
F3 | S1 | F6 | 89.996 | F3 | S1 | F7 | 89.530 | |
F4 | S1 | F5 | 89.996 | F4 | S1 | F6 | 179.060 | |
F4 | S1 | F7 | 89.530 | F5 | S1 | F6 | 89.996 | |
F5 | S1 | F7 | 89.530 | F6 | S1 | F7 | 89.530 | |
F8 | S2 | F9 | 89.996 | F8 | S2 | F10 | 179.060 | |
F8 | S2 | F11 | 89.996 | F8 | S2 | F12 | 89.530 | |
F9 | S2 | F10 | 89.996 | F9 | S2 | F11 | 179.060 | |
F9 | S2 | F12 | 89.530 | F10 | S2 | F11 | 89.996 | |
F10 | S2 | F12 | 89.530 | F11 | S2 | F12 | 89.530 |