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 | -1794.351848 |
Energy at 298.15K | |
HF Energy | -1793.331882 |
Nuclear repulsion energy | 1464.208840 |
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 | 912 | 872 | 0.00 | |||
2 | A1 | 231 | 221 | 0.00 | |||
3 | B1 | 93 | 89 | 0.00 | |||
4 | B2 | 821 | 785 | 639.02 | |||
5 | E2 | 931 | 890 | 652.36 | |||
6 | E2 | 931 | 890 | 652.36 | |||
7 | E2 | 856 | 818 | 0.00 | |||
8 | E2 | 856 | 818 | 0.00 | |||
9 | E2 | 675 | 646 | 0.00 | |||
9 | E2 | 664 | 634 | 17.38 | |||
10 | E2 | 619 | 591 | 0.00 | |||
10 | E2 | 617 | 590 | 0.00 | |||
11 | E2 | 617 | 590 | 0.00 | |||
11 | E2 | 560 | 536 | 0.00 | |||
12 | E2 | 560 | 536 | 0.00 | |||
12 | E2 | 551 | 527 | 15.75 | |||
13 | E2 | 551 | 527 | 15.75 | |||
13 | E2 | 528 | 505 | 236.98 | |||
14 | E2 | 485 | 463 | 0.00 | |||
14 | E2 | 485 | 463 | 0.00 | |||
15 | E2 | 409 | 391 | 0.00 | |||
15 | E2 | 409 | 391 | 0.00 | |||
16 | E2 | 398 | 381 | 1.61 | |||
16 | E2 | 398 | 381 | 1.61 | |||
17 | E2 | 328 | 313 | 0.00 | |||
17 | E2 | 328 | 313 | 0.00 | |||
18 | E2 | 242 | 231 | 0.00 | |||
18 | E2 | 242 | 231 | 0.00 | |||
19 | E2 | 173 | 165 | 0.29 | |||
19 | E2 | 173 | 165 | 0.29 |
A | B | C |
---|---|---|
0.04357 | 0.02201 | 0.02201 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.154 |
S2 | 0.000 | 0.000 | -1.154 |
F3 | 0.000 | 1.595 | 1.159 |
F4 | -1.595 | 0.000 | 1.159 |
F5 | 0.000 | -1.595 | 1.159 |
F6 | 1.595 | 0.000 | 1.159 |
F7 | 0.000 | 0.000 | 2.730 |
F8 | 1.128 | 1.128 | -1.159 |
F9 | 1.128 | -1.128 | -1.159 |
F10 | -1.128 | -1.128 | -1.159 |
F11 | -1.128 | 1.128 | -1.159 |
F12 | 0.000 | 0.000 | -2.730 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.3086 | 1.5955 | 1.5955 | 1.5955 | 1.5955 | 1.5759 | 2.8102 | 2.8102 | 2.8102 | 2.8102 | 3.8845 | S2 | 2.3086 | 2.8102 | 2.8102 | 2.8102 | 2.8102 | 3.8845 | 1.5955 | 1.5955 | 1.5955 | 1.5955 | 1.5759 | F3 | 1.5955 | 2.8102 | 2.2563 | 3.1909 | 2.2563 | 2.2392 | 2.6201 | 3.7503 | 3.7503 | 2.6201 | 4.2038 | F4 | 1.5955 | 2.8102 | 2.2563 | 2.2563 | 3.1909 | 2.2392 | 3.7503 | 3.7503 | 2.6201 | 2.6201 | 4.2038 | F5 | 1.5955 | 2.8102 | 3.1909 | 2.2563 | 2.2563 | 2.2392 | 3.7503 | 2.6201 | 2.6201 | 3.7503 | 4.2038 | F6 | 1.5955 | 2.8102 | 2.2563 | 3.1909 | 2.2563 | 2.2392 | 2.6201 | 2.6201 | 3.7503 | 3.7503 | 4.2038 | F7 | 1.5759 | 3.8845 | 2.2392 | 2.2392 | 2.2392 | 2.2392 | 4.2038 | 4.2038 | 4.2038 | 4.2038 | 5.4605 | F8 | 2.8102 | 1.5955 | 2.6201 | 3.7503 | 3.7503 | 2.6201 | 4.2038 | 2.2563 | 3.1909 | 2.2563 | 2.2392 | F9 | 2.8102 | 1.5955 | 3.7503 | 3.7503 | 2.6201 | 2.6201 | 4.2038 | 2.2563 | 2.2563 | 3.1909 | 2.2392 | F10 | 2.8102 | 1.5955 | 3.7503 | 2.6201 | 2.6201 | 3.7503 | 4.2038 | 3.1909 | 2.2563 | 2.2563 | 2.2392 | F11 | 2.8102 | 1.5955 | 2.6201 | 2.6201 | 3.7503 | 3.7503 | 4.2038 | 2.2563 | 3.1909 | 2.2563 | 2.2392 | F12 | 3.8845 | 1.5759 | 4.2038 | 4.2038 | 4.2038 | 4.2038 | 5.4605 | 2.2392 | 2.2392 | 2.2392 | 2.2392 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.173 | S1 | S2 | F9 | 90.173 | |
S1 | S2 | F10 | 90.173 | S1 | S2 | F11 | 90.173 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.173 | |
S2 | S1 | F4 | 90.173 | S2 | S1 | F5 | 90.173 | |
S2 | S1 | F6 | 90.173 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.654 | |
F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.827 | |
F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.654 | |
F4 | S1 | F7 | 89.827 | F5 | S1 | F6 | 89.999 | |
F5 | S1 | F7 | 89.827 | F6 | S1 | F7 | 89.827 | |
F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.654 | |
F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.827 | |
F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.654 | |
F9 | S2 | F12 | 89.827 | F10 | S2 | F11 | 89.999 | |
F10 | S2 | F12 | 89.827 | F11 | S2 | F12 | 89.827 |