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 | -1791.904785 |
Energy at 298.15K | |
HF Energy | -1789.461907 |
Nuclear repulsion energy | 1451.816919 |
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 | 895 | 848 | 0.00 | |||
2 | A1 | 656 | 621 | 0.00 | |||
3 | A1 | 607 | 575 | 0.00 | |||
4 | A1 | 231 | 219 | 0.00 | |||
5 | B1 | 99 | 94 | 0.00 | |||
6 | B2 | 808 | 766 | 692.69 | |||
7 | B2 | 644 | 611 | 12.92 | |||
8 | B2 | 523 | 496 | 247.78 | |||
9 | E1 | 927 | 878 | 710.20 | |||
9 | E1 | 927 | 878 | 710.20 | |||
10 | E1 | 546 | 518 | 18.11 | |||
10 | E1 | 546 | 518 | 18.11 | |||
11 | E1 | 397 | 377 | 1.70 | |||
11 | E1 | 397 | 377 | 1.70 | |||
12 | E1 | 172 | 163 | 0.39 | |||
12 | E1 | 172 | 163 | 0.39 | |||
13 | E2 | 606 | 575 | 0.00 | |||
13 | E2 | 606 | 575 | 0.00 | |||
14 | E2 | 484 | 459 | 0.00 | |||
14 | E2 | 484 | 459 | 0.00 | |||
15 | E2 | 323 | 306 | 0.00 | |||
15 | E2 | 323 | 306 | 0.00 | |||
16 | E3 | 852 | 808 | 0.00 | |||
16 | E3 | 852 | 808 | 0.00 | |||
17 | E3 | 555 | 526 | 0.00 | |||
17 | E3 | 555 | 526 | 0.00 | |||
18 | E3 | 407 | 386 | 0.00 | |||
18 | E3 | 407 | 386 | 0.00 | |||
19 | E3 | 239 | 226 | 0.00 | |||
19 | E3 | 239 | 226 | 0.00 |
A | B | C |
---|---|---|
0.04287 | 0.02163 | 0.02163 |
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 | 1.608 | 1.168 |
F4 | -1.608 | 0.000 | 1.168 |
F5 | 0.000 | -1.608 | 1.168 |
F6 | 1.608 | 0.000 | 1.168 |
F7 | 0.000 | 0.000 | 2.756 |
F8 | 1.137 | 1.137 | -1.168 |
F9 | 1.137 | -1.137 | -1.168 |
F10 | -1.137 | -1.137 | -1.168 |
F11 | -1.137 | 1.137 | -1.168 |
F12 | 0.000 | 0.000 | -2.756 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.3313 | 1.6085 | 1.6085 | 1.6085 | 1.6085 | 1.5904 | 2.8345 | 2.8345 | 2.8345 | 2.8345 | 3.9217 | S2 | 2.3313 | 2.8345 | 2.8345 | 2.8345 | 2.8345 | 3.9217 | 1.6085 | 1.6085 | 1.6085 | 1.6085 | 1.5904 | F3 | 1.6085 | 2.8345 | 2.2747 | 3.2169 | 2.2747 | 2.2601 | 2.6409 | 3.7805 | 3.7805 | 2.6409 | 4.2411 | F4 | 1.6085 | 2.8345 | 2.2747 | 2.2747 | 3.2169 | 2.2601 | 3.7805 | 3.7805 | 2.6409 | 2.6409 | 4.2411 | F5 | 1.6085 | 2.8345 | 3.2169 | 2.2747 | 2.2747 | 2.2601 | 3.7805 | 2.6409 | 2.6409 | 3.7805 | 4.2411 | F6 | 1.6085 | 2.8345 | 2.2747 | 3.2169 | 2.2747 | 2.2601 | 2.6409 | 2.6409 | 3.7805 | 3.7805 | 4.2411 | F7 | 1.5904 | 3.9217 | 2.2601 | 2.2601 | 2.2601 | 2.2601 | 4.2411 | 4.2411 | 4.2411 | 4.2411 | 5.5121 | F8 | 2.8345 | 1.6085 | 2.6409 | 3.7805 | 3.7805 | 2.6409 | 4.2411 | 2.2747 | 3.2169 | 2.2747 | 2.2601 | F9 | 2.8345 | 1.6085 | 3.7805 | 3.7805 | 2.6409 | 2.6409 | 4.2411 | 2.2747 | 2.2747 | 3.2169 | 2.2601 | F10 | 2.8345 | 1.6085 | 3.7805 | 2.6409 | 2.6409 | 3.7805 | 4.2411 | 3.2169 | 2.2747 | 2.2747 | 2.2601 | F11 | 2.8345 | 1.6085 | 2.6409 | 2.6409 | 3.7805 | 3.7805 | 4.2411 | 2.2747 | 3.2169 | 2.2747 | 2.2601 | F12 | 3.9217 | 1.5904 | 4.2411 | 4.2411 | 4.2411 | 4.2411 | 5.5121 | 2.2601 | 2.2601 | 2.2601 | 2.2601 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.091 | S1 | S2 | F9 | 90.091 | |
S1 | S2 | F10 | 90.091 | S1 | S2 | F11 | 90.091 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.091 | |
S2 | S1 | F4 | 90.091 | S2 | S1 | F5 | 90.091 | |
S2 | S1 | F6 | 90.091 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.818 | |
F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.909 | |
F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.818 | |
F4 | S1 | F7 | 89.909 | F5 | S1 | F6 | 90.000 | |
F5 | S1 | F7 | 89.909 | F6 | S1 | F7 | 89.909 | |
F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.818 | |
F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.909 | |
F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.818 | |
F9 | S2 | F12 | 89.909 | F10 | S2 | F11 | 90.000 | |
F10 | S2 | F12 | 89.909 | F11 | S2 | F12 | 89.909 |