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 | -1791.682976 |
Energy at 298.15K | |
HF Energy | -1789.306147 |
Nuclear repulsion energy | 1469.593150 |
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 | 931 | 889 | 0.00 | |||
2 | A1 | 686 | 655 | 0.00 | |||
3 | A1 | 631 | 602 | 0.00 | |||
4 | A1 | 250 | 238 | 0.00 | |||
5 | B1 | 112 | 107 | 0.00 | |||
6 | B2 | 832 | 794 | 668.54 | |||
7 | B2 | 673 | 643 | 19.34 | |||
8 | B2 | 546 | 522 | 270.23 | |||
9 | E1 | 953 | 910 | 684.36 | |||
9 | E1 | 953 | 910 | 684.36 | |||
10 | E1 | 562 | 537 | 29.31 | |||
10 | E1 | 562 | 537 | 29.31 | |||
11 | E1 | 412 | 394 | 3.18 | |||
11 | E1 | 412 | 394 | 3.18 | |||
12 | E1 | 182 | 174 | 0.51 | |||
12 | E1 | 182 | 174 | 0.51 | |||
13 | E2 | 627 | 599 | 0.00 | |||
13 | E2 | 627 | 599 | 0.00 | |||
14 | E2 | 496 | 474 | 0.00 | |||
14 | E2 | 496 | 474 | 0.00 | |||
15 | E2 | 338 | 323 | 0.00 | |||
15 | E2 | 338 | 323 | 0.00 | |||
16 | E3 | 878 | 838 | 0.00 | |||
16 | E3 | 878 | 838 | 0.00 | |||
17 | E3 | 572 | 546 | 0.00 | |||
17 | E3 | 572 | 546 | 0.00 | |||
18 | E3 | 417 | 399 | 0.00 | |||
18 | E3 | 417 | 399 | 0.00 | |||
19 | E3 | 253 | 242 | 0.00 | |||
19 | E3 | 253 | 242 | 0.00 |
A | B | C |
---|---|---|
0.04382 | 0.02221 | 0.02221 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.148 |
S2 | 0.000 | 0.000 | -1.148 |
F3 | 0.000 | 1.591 | 1.149 |
F4 | -1.591 | 0.000 | 1.149 |
F5 | 0.000 | -1.591 | 1.149 |
F6 | 1.591 | 0.000 | 1.149 |
F7 | 0.000 | 0.000 | 2.723 |
F8 | 1.125 | 1.125 | -1.149 |
F9 | 1.125 | -1.125 | -1.149 |
F10 | -1.125 | -1.125 | -1.149 |
F11 | -1.125 | 1.125 | -1.149 |
F12 | 0.000 | 0.000 | -2.723 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2951 | 1.5909 | 1.5909 | 1.5909 | 1.5909 | 1.5753 | 2.7938 | 2.7938 | 2.7938 | 2.7938 | 3.8704 | S2 | 2.2951 | 2.7938 | 2.7938 | 2.7938 | 2.7938 | 3.8704 | 1.5909 | 1.5909 | 1.5909 | 1.5909 | 1.5753 | F3 | 1.5909 | 2.7938 | 2.2499 | 3.1818 | 2.2499 | 2.2378 | 2.6008 | 3.7313 | 3.7313 | 2.6008 | 4.1861 | F4 | 1.5909 | 2.7938 | 2.2499 | 2.2499 | 3.1818 | 2.2378 | 3.7313 | 3.7313 | 2.6008 | 2.6008 | 4.1861 | F5 | 1.5909 | 2.7938 | 3.1818 | 2.2499 | 2.2499 | 2.2378 | 3.7313 | 2.6008 | 2.6008 | 3.7313 | 4.1861 | F6 | 1.5909 | 2.7938 | 2.2499 | 3.1818 | 2.2499 | 2.2378 | 2.6008 | 2.6008 | 3.7313 | 3.7313 | 4.1861 | F7 | 1.5753 | 3.8704 | 2.2378 | 2.2378 | 2.2378 | 2.2378 | 4.1861 | 4.1861 | 4.1861 | 4.1861 | 5.4458 | F8 | 2.7938 | 1.5909 | 2.6008 | 3.7313 | 3.7313 | 2.6008 | 4.1861 | 2.2499 | 3.1818 | 2.2499 | 2.2378 | F9 | 2.7938 | 1.5909 | 3.7313 | 3.7313 | 2.6008 | 2.6008 | 4.1861 | 2.2499 | 2.2499 | 3.1818 | 2.2378 | F10 | 2.7938 | 1.5909 | 3.7313 | 2.6008 | 2.6008 | 3.7313 | 4.1861 | 3.1818 | 2.2499 | 2.2499 | 2.2378 | F11 | 2.7938 | 1.5909 | 2.6008 | 2.6008 | 3.7313 | 3.7313 | 4.1861 | 2.2499 | 3.1818 | 2.2499 | 2.2378 | F12 | 3.8704 | 1.5753 | 4.1861 | 4.1861 | 4.1861 | 4.1861 | 5.4458 | 2.2378 | 2.2378 | 2.2378 | 2.2378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.056 | S1 | S2 | F9 | 90.056 | |
S1 | S2 | F10 | 90.056 | S1 | S2 | F11 | 90.056 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.056 | |
S2 | S1 | F4 | 90.056 | S2 | S1 | F5 | 90.056 | |
S2 | S1 | F6 | 90.056 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.888 | |
F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.944 | |
F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.888 | |
F4 | S1 | F7 | 89.944 | F5 | S1 | F6 | 90.000 | |
F5 | S1 | F7 | 89.944 | F6 | S1 | F7 | 89.944 | |
F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.888 | |
F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.944 | |
F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.888 | |
F9 | S2 | F12 | 89.944 | F10 | S2 | F11 | 90.000 | |
F10 | S2 | F12 | 89.944 | F11 | S2 | F12 | 89.944 |