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 | -1791.100249 |
Energy at 298.15K | |
HF Energy | -1789.313918 |
Nuclear repulsion energy | 1494.451418 |
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 | 1011 | 939 | 0.00 | |||
2 | A1 | 747 | 694 | 0.00 | |||
3 | A1 | 679 | 631 | 0.00 | |||
4 | A1 | 278 | 259 | 0.00 | |||
5 | B1 | 120 | 111 | 0.00 | |||
6 | B2 | 892 | 829 | 731.45 | |||
7 | B2 | 728 | 676 | 31.06 | |||
8 | B2 | 579 | 538 | 309.75 | |||
9 | E1 | 1028 | 955 | 788.59 | |||
9 | E1 | 1028 | 955 | 788.59 | |||
10 | E1 | 602 | 559 | 37.92 | |||
10 | E1 | 602 | 559 | 37.92 | |||
11 | E1 | 443 | 411 | 4.21 | |||
11 | E1 | 443 | 411 | 4.21 | |||
12 | E1 | 197 | 183 | 0.70 | |||
12 | E1 | 197 | 183 | 0.70 | |||
13 | E2 | 673 | 625 | 0.00 | |||
13 | E2 | 673 | 625 | 0.00 | |||
14 | E2 | 532 | 494 | 0.00 | |||
14 | E2 | 532 | 494 | 0.00 | |||
15 | E2 | 366 | 340 | 0.00 | |||
15 | E2 | 366 | 340 | 0.00 | |||
16 | E3 | 945 | 878 | 0.00 | |||
16 | E3 | 945 | 878 | 0.00 | |||
17 | E3 | 613 | 569 | 0.00 | |||
17 | E3 | 613 | 569 | 0.00 | |||
18 | E3 | 451 | 419 | 0.00 | |||
18 | E3 | 451 | 419 | 0.00 | |||
19 | E3 | 277 | 257 | 0.00 | |||
19 | E3 | 277 | 257 | 0.00 |
A | B | C |
---|---|---|
0.04526 | 0.02300 | 0.02300 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.124 |
S2 | 0.000 | 0.000 | -1.124 |
F3 | 0.000 | 1.566 | 1.129 |
F4 | -1.566 | 0.000 | 1.129 |
F5 | 0.000 | -1.566 | 1.129 |
F6 | 1.566 | 0.000 | 1.129 |
F7 | 0.000 | 0.000 | 2.677 |
F8 | 1.107 | 1.107 | -1.129 |
F9 | 1.107 | -1.107 | -1.129 |
F10 | -1.107 | -1.107 | -1.129 |
F11 | -1.107 | 1.107 | -1.129 |
F12 | 0.000 | 0.000 | -2.677 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2477 | 1.5655 | 1.5655 | 1.5655 | 1.5655 | 1.5529 | 2.7434 | 2.7434 | 2.7434 | 2.7434 | 3.8005 | S2 | 2.2477 | 2.7434 | 2.7434 | 2.7434 | 2.7434 | 3.8005 | 1.5655 | 1.5655 | 1.5655 | 1.5655 | 1.5529 | F3 | 1.5655 | 2.7434 | 2.2140 | 3.1310 | 2.2140 | 2.2014 | 2.5563 | 3.6697 | 3.6697 | 2.5563 | 4.1152 | F4 | 1.5655 | 2.7434 | 2.2140 | 2.2140 | 3.1310 | 2.2014 | 3.6697 | 3.6697 | 2.5563 | 2.5563 | 4.1152 | F5 | 1.5655 | 2.7434 | 3.1310 | 2.2140 | 2.2140 | 2.2014 | 3.6697 | 2.5563 | 2.5563 | 3.6697 | 4.1152 | F6 | 1.5655 | 2.7434 | 2.2140 | 3.1310 | 2.2140 | 2.2014 | 2.5563 | 2.5563 | 3.6697 | 3.6697 | 4.1152 | F7 | 1.5529 | 3.8005 | 2.2014 | 2.2014 | 2.2014 | 2.2014 | 4.1152 | 4.1152 | 4.1152 | 4.1152 | 5.3534 | F8 | 2.7434 | 1.5655 | 2.5563 | 3.6697 | 3.6697 | 2.5563 | 4.1152 | 2.2140 | 3.1310 | 2.2140 | 2.2014 | F9 | 2.7434 | 1.5655 | 3.6697 | 3.6697 | 2.5563 | 2.5563 | 4.1152 | 2.2140 | 2.2140 | 3.1310 | 2.2014 | F10 | 2.7434 | 1.5655 | 3.6697 | 2.5563 | 2.5563 | 3.6697 | 4.1152 | 3.1310 | 2.2140 | 2.2140 | 2.2014 | F11 | 2.7434 | 1.5655 | 2.5563 | 2.5563 | 3.6697 | 3.6697 | 4.1152 | 2.2140 | 3.1310 | 2.2140 | 2.2014 | F12 | 3.8005 | 1.5529 | 4.1152 | 4.1152 | 4.1152 | 4.1152 | 5.3534 | 2.2014 | 2.2014 | 2.2014 | 2.2014 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.192 | S1 | S2 | F9 | 90.192 | |
S1 | S2 | F10 | 90.192 | S1 | S2 | F11 | 90.192 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.192 | |
S2 | S1 | F4 | 90.192 | S2 | S1 | F5 | 90.192 | |
S2 | S1 | F6 | 90.192 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.617 | |
F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.808 | |
F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.617 | |
F4 | S1 | F7 | 89.808 | F5 | S1 | F6 | 89.999 | |
F5 | S1 | F7 | 89.808 | F6 | S1 | F7 | 89.808 | |
F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.617 | |
F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.808 | |
F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.617 | |
F9 | S2 | F12 | 89.808 | F10 | S2 | F11 | 89.999 | |
F10 | S2 | F12 | 89.808 | F11 | S2 | F12 | 89.808 |