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 | -1780.939609 |
Energy at 298.15K | |
HF Energy | -1779.524171 |
Nuclear repulsion energy | 1389.212210 |
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 | 945 | 945 | 0.00 | |||
2 | A1 | 646 | 646 | 0.00 | |||
3 | A1 | 522 | 522 | 0.00 | |||
4 | A1 | 167 | 167 | 0.00 | |||
5 | B1 | 50 | 50 | 0.00 | |||
6 | B2 | 895 | 895 | 401.72 | |||
7 | B2 | 641 | 641 | 13.93 | |||
8 | B2 | 434 | 434 | 395.20 | |||
9 | E1 | 957 | 957 | 370.48 | |||
9 | E1 | 957 | 957 | 370.48 | |||
10 | E1 | 432 | 432 | 40.08 | |||
10 | E1 | 432 | 432 | 40.08 | |||
11 | E1 | 290 | 290 | 5.46 | |||
11 | E1 | 290 | 290 | 5.46 | |||
12 | E1 | 96 | 96 | 0.91 | |||
12 | E1 | 96 | 96 | 0.91 | |||
13 | E2 | 650 | 650 | 0.00 | |||
13 | E2 | 650 | 650 | 0.00 | |||
14 | E2 | 365 | 365 | 0.00 | |||
14 | E2 | 365 | 365 | 0.00 | |||
15 | E2 | 225 | 225 | 0.00 | |||
15 | E2 | 225 | 225 | 0.00 | |||
16 | E3 | 907 | 907 | 0.00 | |||
16 | E3 | 907 | 907 | 0.00 | |||
17 | E3 | 428 | 428 | 0.00 | |||
17 | E3 | 428 | 428 | 0.00 | |||
18 | E3 | 289 | 289 | 0.00 | |||
18 | E3 | 289 | 289 | 0.00 | |||
19 | E3 | 139 | 139 | 0.00 | |||
19 | E3 | 139 | 139 | 0.00 |
A | B | C |
---|---|---|
0.03954 | 0.01966 | 0.01966 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.247 |
S2 | 0.000 | 0.000 | -1.247 |
F3 | 0.000 | 1.675 | 1.227 |
F4 | -1.675 | 0.000 | 1.227 |
F5 | 0.000 | -1.675 | 1.227 |
F6 | 1.675 | 0.000 | 1.227 |
F7 | 0.000 | 0.000 | 2.884 |
F8 | 1.184 | 1.184 | -1.227 |
F9 | 1.184 | -1.184 | -1.227 |
F10 | -1.184 | -1.184 | -1.227 |
F11 | -1.184 | 1.184 | -1.227 |
F12 | 0.000 | 0.000 | -2.884 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.4946 | 1.6749 | 1.6749 | 1.6749 | 1.6749 | 1.6366 | 2.9877 | 2.9877 | 2.9877 | 2.9877 | 4.1312 | S2 | 2.4946 | 2.9877 | 2.9877 | 2.9877 | 2.9877 | 4.1312 | 1.6749 | 1.6749 | 1.6749 | 1.6749 | 1.6366 | F3 | 1.6749 | 2.9877 | 2.3685 | 3.3495 | 2.3685 | 2.3559 | 2.7685 | 3.9494 | 3.9494 | 2.7685 | 4.4389 | F4 | 1.6749 | 2.9877 | 2.3685 | 2.3685 | 3.3495 | 2.3559 | 3.9494 | 3.9494 | 2.7685 | 2.7685 | 4.4389 | F5 | 1.6749 | 2.9877 | 3.3495 | 2.3685 | 2.3685 | 2.3559 | 3.9494 | 2.7685 | 2.7685 | 3.9494 | 4.4389 | F6 | 1.6749 | 2.9877 | 2.3685 | 3.3495 | 2.3685 | 2.3559 | 2.7685 | 2.7685 | 3.9494 | 3.9494 | 4.4389 | F7 | 1.6366 | 4.1312 | 2.3559 | 2.3559 | 2.3559 | 2.3559 | 4.4389 | 4.4389 | 4.4389 | 4.4389 | 5.7679 | F8 | 2.9877 | 1.6749 | 2.7685 | 3.9494 | 3.9494 | 2.7685 | 4.4389 | 2.3685 | 3.3495 | 2.3685 | 2.3559 | F9 | 2.9877 | 1.6749 | 3.9494 | 3.9494 | 2.7685 | 2.7685 | 4.4389 | 2.3685 | 2.3685 | 3.3495 | 2.3559 | F10 | 2.9877 | 1.6749 | 3.9494 | 2.7685 | 2.7685 | 3.9494 | 4.4389 | 3.3495 | 2.3685 | 2.3685 | 2.3559 | F11 | 2.9877 | 1.6749 | 2.7685 | 2.7685 | 3.9494 | 3.9494 | 4.4389 | 2.3685 | 3.3495 | 2.3685 | 2.3559 | F12 | 4.1312 | 1.6366 | 4.4389 | 4.4389 | 4.4389 | 4.4389 | 5.7679 | 2.3559 | 2.3559 | 2.3559 | 2.3559 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 89.303 | S1 | S2 | F9 | 89.303 | |
S1 | S2 | F10 | 89.303 | S1 | S2 | F11 | 89.303 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.303 | |
S2 | S1 | F4 | 89.303 | S2 | S1 | F5 | 89.303 | |
S2 | S1 | F6 | 89.303 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.992 | F3 | S1 | F5 | 178.607 | |
F3 | S1 | F6 | 89.992 | F3 | S1 | F7 | 90.697 | |
F4 | S1 | F5 | 89.992 | F4 | S1 | F6 | 178.607 | |
F4 | S1 | F7 | 90.697 | F5 | S1 | F6 | 89.992 | |
F5 | S1 | F7 | 90.697 | F6 | S1 | F7 | 90.697 | |
F8 | S2 | F9 | 89.992 | F8 | S2 | F10 | 178.607 | |
F8 | S2 | F11 | 89.992 | F8 | S2 | F12 | 90.697 | |
F9 | S2 | F10 | 89.992 | F9 | S2 | F11 | 178.607 | |
F9 | S2 | F12 | 90.697 | F10 | S2 | F11 | 89.992 | |
F10 | S2 | F12 | 90.697 | F11 | S2 | F12 | 90.697 |