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 | -1791.124310 |
Energy at 298.15K | |
HF Energy | -1789.057787 |
Nuclear repulsion energy | 1470.986962 |
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 | 969 | 909 | 0.00 | |||
2 | A1 | 723 | 678 | 0.00 | |||
3 | A1 | 630 | 591 | 0.00 | |||
4 | A1 | 270 | 253 | 0.00 | |||
5 | B1 | 125 | 117 | 0.00 | |||
6 | B2 | 876 | 821 | 596.53 | |||
7 | B2 | 700 | 657 | 3.07 | |||
8 | B2 | 552 | 517 | 241.39 | |||
9 | E1 | 1016 | 953 | 619.49 | |||
9 | E1 | 1016 | 953 | 619.49 | |||
10 | E1 | 548 | 514 | 24.43 | |||
10 | E1 | 548 | 514 | 24.43 | |||
11 | E1 | 408 | 382 | 3.28 | |||
11 | E1 | 408 | 382 | 3.28 | |||
12 | E1 | 191 | 180 | 0.43 | |||
12 | E1 | 191 | 180 | 0.43 | |||
13 | E2 | 671 | 630 | 0.00 | |||
13 | E2 | 671 | 630 | 0.00 | |||
14 | E2 | 487 | 457 | 0.00 | |||
14 | E2 | 487 | 457 | 0.00 | |||
15 | E2 | 340 | 319 | 0.00 | |||
15 | E2 | 340 | 319 | 0.00 | |||
16 | E3 | 945 | 886 | 0.00 | |||
16 | E3 | 945 | 886 | 0.00 | |||
17 | E3 | 558 | 523 | 0.00 | |||
17 | E3 | 558 | 523 | 0.00 | |||
18 | E3 | 411 | 385 | 0.00 | |||
18 | E3 | 411 | 385 | 0.00 | |||
19 | E3 | 258 | 242 | 0.00 | |||
19 | E3 | 258 | 242 | 0.00 |
A | B | C |
---|---|---|
0.04330 | 0.02252 | 0.02252 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.122 |
S2 | 0.000 | 0.000 | -1.122 |
F3 | 0.000 | 1.600 | 1.130 |
F4 | -1.600 | 0.000 | 1.130 |
F5 | 0.000 | -1.600 | 1.130 |
F6 | 1.600 | 0.000 | 1.130 |
F7 | 0.000 | 0.000 | 2.710 |
F8 | 1.132 | 1.132 | -1.130 |
F9 | 1.132 | -1.132 | -1.130 |
F10 | -1.132 | -1.132 | -1.130 |
F11 | -1.132 | 1.132 | -1.130 |
F12 | 0.000 | 0.000 | -2.710 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2445 | 1.6005 | 1.6005 | 1.6005 | 1.6005 | 1.5877 | 2.7634 | 2.7634 | 2.7634 | 2.7634 | 3.8321 | S2 | 2.2445 | 2.7634 | 2.7634 | 2.7634 | 2.7634 | 3.8321 | 1.6005 | 1.6005 | 1.6005 | 1.6005 | 1.5877 | F3 | 1.6005 | 2.7634 | 2.2634 | 3.2009 | 2.2634 | 2.2485 | 2.5715 | 3.7225 | 3.7225 | 2.5715 | 4.1605 | F4 | 1.6005 | 2.7634 | 2.2634 | 2.2634 | 3.2009 | 2.2485 | 3.7225 | 3.7225 | 2.5715 | 2.5715 | 4.1605 | F5 | 1.6005 | 2.7634 | 3.2009 | 2.2634 | 2.2634 | 2.2485 | 3.7225 | 2.5715 | 2.5715 | 3.7225 | 4.1605 | F6 | 1.6005 | 2.7634 | 2.2634 | 3.2009 | 2.2634 | 2.2485 | 2.5715 | 2.5715 | 3.7225 | 3.7225 | 4.1605 | F7 | 1.5877 | 3.8321 | 2.2485 | 2.2485 | 2.2485 | 2.2485 | 4.1605 | 4.1605 | 4.1605 | 4.1605 | 5.4198 | F8 | 2.7634 | 1.6005 | 2.5715 | 3.7225 | 3.7225 | 2.5715 | 4.1605 | 2.2634 | 3.2009 | 2.2634 | 2.2485 | F9 | 2.7634 | 1.6005 | 3.7225 | 3.7225 | 2.5715 | 2.5715 | 4.1605 | 2.2634 | 2.2634 | 3.2009 | 2.2485 | F10 | 2.7634 | 1.6005 | 3.7225 | 2.5715 | 2.5715 | 3.7225 | 4.1605 | 3.2009 | 2.2634 | 2.2634 | 2.2485 | F11 | 2.7634 | 1.6005 | 2.5715 | 2.5715 | 3.7225 | 3.7225 | 4.1605 | 2.2634 | 3.2009 | 2.2634 | 2.2485 | F12 | 3.8321 | 1.5877 | 4.1605 | 4.1605 | 4.1605 | 4.1605 | 5.4198 | 2.2485 | 2.2485 | 2.2485 | 2.2485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.296 | S1 | S2 | F9 | 90.296 | |
S1 | S2 | F10 | 90.296 | S1 | S2 | F11 | 90.296 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.296 | |
S2 | S1 | F4 | 90.296 | S2 | S1 | F5 | 90.296 | |
S2 | S1 | F6 | 90.296 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.998 | F3 | S1 | F5 | 179.409 | |
F3 | S1 | F6 | 89.998 | F3 | S1 | F7 | 89.704 | |
F4 | S1 | F5 | 89.998 | F4 | S1 | F6 | 179.409 | |
F4 | S1 | F7 | 89.704 | F5 | S1 | F6 | 89.998 | |
F5 | S1 | F7 | 89.704 | F6 | S1 | F7 | 89.704 | |
F8 | S2 | F9 | 89.998 | F8 | S2 | F10 | 179.409 | |
F8 | S2 | F11 | 89.998 | F8 | S2 | F12 | 89.704 | |
F9 | S2 | F10 | 89.998 | F9 | S2 | F11 | 179.409 | |
F9 | S2 | F12 | 89.704 | F10 | S2 | F11 | 89.998 | |
F10 | S2 | F12 | 89.704 | F11 | S2 | F12 | 89.704 |