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 | -1781.688196 |
Energy at 298.15K | |
HF Energy | -1780.197037 |
Nuclear repulsion energy | 1491.550836 |
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 | 1040 | 1000 | 0.00 | |||
2 | A1 | 763 | 733 | 0.00 | |||
3 | A1 | 658 | 632 | 0.00 | |||
4 | A1 | 297 | 285 | 0.00 | |||
5 | B1 | 123 | 118 | 0.00 | |||
6 | B2 | 946 | 909 | 573.09 | |||
7 | B2 | 744 | 715 | 1.60 | |||
8 | B2 | 583 | 561 | 279.32 | |||
9 | E1 | 1084 | 1042 | 571.51 | |||
9 | E1 | 1084 | 1042 | 571.51 | |||
10 | E1 | 566 | 544 | 41.85 | |||
10 | E1 | 566 | 544 | 41.85 | |||
11 | E1 | 424 | 407 | 7.77 | |||
11 | E1 | 424 | 407 | 7.77 | |||
12 | E1 | 199 | 191 | 1.08 | |||
12 | E1 | 199 | 191 | 1.08 | |||
13 | E2 | 719 | 691 | 0.00 | |||
13 | E2 | 719 | 691 | 0.00 | |||
14 | E2 | 499 | 480 | 0.00 | |||
14 | E2 | 499 | 480 | 0.00 | |||
15 | E2 | 355 | 341 | 0.00 | |||
15 | E2 | 355 | 341 | 0.00 | |||
16 | E3 | 1014 | 974 | 0.00 | |||
16 | E3 | 1014 | 974 | 0.00 | |||
17 | E3 | 569 | 547 | 0.00 | |||
17 | E3 | 569 | 547 | 0.00 | |||
18 | E3 | 422 | 406 | 0.00 | |||
18 | E3 | 422 | 406 | 0.00 | |||
19 | E3 | 268 | 258 | 0.00 | |||
19 | E3 | 268 | 258 | 0.00 |
A | B | C |
---|---|---|
0.04382 | 0.02348 | 0.02348 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.082 |
S2 | 0.000 | 0.000 | -1.082 |
F3 | 0.000 | 1.591 | 1.092 |
F4 | -1.591 | 0.000 | 1.092 |
F5 | 0.000 | -1.591 | 1.092 |
F6 | 1.591 | 0.000 | 1.092 |
F7 | 0.000 | 0.000 | 2.664 |
F8 | 1.125 | 1.125 | -1.092 |
F9 | 1.125 | -1.125 | -1.092 |
F10 | -1.125 | -1.125 | -1.092 |
F11 | -1.125 | 1.125 | -1.092 |
F12 | 0.000 | 0.000 | -2.664 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.1647 | 1.5911 | 1.5911 | 1.5911 | 1.5911 | 1.5813 | 2.6942 | 2.6942 | 2.6942 | 2.6942 | 3.7460 | S2 | 2.1647 | 2.6942 | 2.6942 | 2.6942 | 2.6942 | 3.7460 | 1.5911 | 1.5911 | 1.5911 | 1.5911 | 1.5813 | F3 | 1.5911 | 2.6942 | 2.2501 | 3.1821 | 2.2501 | 2.2364 | 2.5005 | 3.6623 | 3.6623 | 2.5005 | 4.0787 | F4 | 1.5911 | 2.6942 | 2.2501 | 2.2501 | 3.1821 | 2.2364 | 3.6623 | 3.6623 | 2.5005 | 2.5005 | 4.0787 | F5 | 1.5911 | 2.6942 | 3.1821 | 2.2501 | 2.2501 | 2.2364 | 3.6623 | 2.5005 | 2.5005 | 3.6623 | 4.0787 | F6 | 1.5911 | 2.6942 | 2.2501 | 3.1821 | 2.2501 | 2.2364 | 2.5005 | 2.5005 | 3.6623 | 3.6623 | 4.0787 | F7 | 1.5813 | 3.7460 | 2.2364 | 2.2364 | 2.2364 | 2.2364 | 4.0787 | 4.0787 | 4.0787 | 4.0787 | 5.3274 | F8 | 2.6942 | 1.5911 | 2.5005 | 3.6623 | 3.6623 | 2.5005 | 4.0787 | 2.2501 | 3.1821 | 2.2501 | 2.2364 | F9 | 2.6942 | 1.5911 | 3.6623 | 3.6623 | 2.5005 | 2.5005 | 4.0787 | 2.2501 | 2.2501 | 3.1821 | 2.2364 | F10 | 2.6942 | 1.5911 | 3.6623 | 2.5005 | 2.5005 | 3.6623 | 4.0787 | 3.1821 | 2.2501 | 2.2501 | 2.2364 | F11 | 2.6942 | 1.5911 | 2.5005 | 2.5005 | 3.6623 | 3.6623 | 4.0787 | 2.2501 | 3.1821 | 2.2501 | 2.2364 | F12 | 3.7460 | 1.5813 | 4.0787 | 4.0787 | 4.0787 | 4.0787 | 5.3274 | 2.2364 | 2.2364 | 2.2364 | 2.2364 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.346 | S1 | S2 | F9 | 90.346 | |
S1 | S2 | F10 | 90.346 | S1 | S2 | F11 | 90.346 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.346 | |
S2 | S1 | F4 | 90.346 | S2 | S1 | F5 | 90.346 | |
S2 | S1 | F6 | 90.346 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.998 | F3 | S1 | F5 | 179.307 | |
F3 | S1 | F6 | 89.998 | F3 | S1 | F7 | 89.654 | |
F4 | S1 | F5 | 89.998 | F4 | S1 | F6 | 179.307 | |
F4 | S1 | F7 | 89.654 | F5 | S1 | F6 | 89.998 | |
F5 | S1 | F7 | 89.654 | F6 | S1 | F7 | 89.654 | |
F8 | S2 | F9 | 89.998 | F8 | S2 | F10 | 179.307 | |
F8 | S2 | F11 | 89.998 | F8 | S2 | F12 | 89.654 | |
F9 | S2 | F10 | 89.998 | F9 | S2 | F11 | 179.307 | |
F9 | S2 | F12 | 89.654 | F10 | S2 | F11 | 89.998 | |
F10 | S2 | F12 | 89.654 | F11 | S2 | F12 | 89.654 |