Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D4D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1769.385756 |
Energy at 298.15K | |
HF Energy | -1769.237559 |
Nuclear repulsion energy | 1321.724024 |
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 | 841 | 841 | 0.00 | |||
2 | A1 | 441 | 441 | 0.00 | |||
3 | A1 | 131 | 131 | 0.00 | |||
4 | B1 | 9i | 9i | 0.00 | |||
5 | B2 | 769 | 769 | 275.51 | |||
6 | B2 | 374 | 374 | 191.43 | |||
7 | E1 | 898 | 898 | 220.94 | |||
8 | E1 | 898 | 898 | 220.94 | |||
9 | E1 | 238 | 238 | 1.67 | |||
9 | E1 | 238 | 238 | 1.67 | |||
10 | E1 | 66 | 66 | 0.63 | |||
10 | E1 | 66 | 66 | 0.63 | |||
11 | E2 | 590 | 590 | 0.00 | |||
11 | E2 | 590 | 590 | 0.75 | |||
12 | E2 | 582 | 582 | 0.00 | |||
12 | E2 | 582 | 582 | 0.00 | |||
13 | E2 | 365 | 365 | 0.00 | |||
13 | E2 | 365 | 365 | 0.00 | |||
14 | E2 | 363 | 363 | 17.16 | |||
14 | E2 | 363 | 363 | 17.16 | |||
15 | E2 | 303 | 303 | 0.00 | |||
15 | E2 | 303 | 303 | 0.00 | |||
16 | E2 | 202 | 202 | 0.00 | |||
16 | E2 | 202 | 202 | 0.00 | |||
17 | E3 | 889 | 889 | 0.00 | |||
17 | E3 | 889 | 889 | 0.00 | |||
18 | E3 | 249 | 249 | 0.00 | |||
18 | E3 | 249 | 249 | 0.00 | |||
19 | E3 | 123 | 123 | 0.00 | |||
19 | E3 | 123 | 123 | 0.00 |
A | B | C |
---|---|---|
0.03644 | 0.01745 | 0.01745 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.293 |
S2 | 0.000 | 0.000 | -1.293 |
F3 | 0.000 | 1.745 | 1.358 |
F4 | -1.745 | 0.000 | 1.358 |
F5 | 0.000 | -1.745 | 1.358 |
F6 | 1.745 | 0.000 | 1.358 |
F7 | 0.000 | 0.000 | 3.024 |
F8 | 1.234 | 1.234 | -1.358 |
F9 | 1.234 | -1.234 | -1.358 |
F10 | -1.234 | -1.234 | -1.358 |
F11 | -1.234 | 1.234 | -1.358 |
F12 | 0.000 | 0.000 | -3.024 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.5866 | 1.7458 | 1.7458 | 1.7458 | 1.7458 | 1.7305 | 3.1739 | 3.1739 | 3.1739 | 3.1739 | 4.3171 | S2 | 2.5866 | 3.1739 | 3.1739 | 3.1739 | 3.1739 | 4.3171 | 1.7458 | 1.7458 | 1.7458 | 1.7458 | 1.7305 | F3 | 1.7458 | 3.1739 | 2.4672 | 3.4892 | 2.4672 | 2.4121 | 3.0266 | 4.2153 | 4.2153 | 3.0266 | 4.7164 | F4 | 1.7458 | 3.1739 | 2.4672 | 2.4672 | 3.4892 | 2.4121 | 4.2153 | 4.2153 | 3.0266 | 3.0266 | 4.7164 | F5 | 1.7458 | 3.1739 | 3.4892 | 2.4672 | 2.4672 | 2.4121 | 4.2153 | 3.0266 | 3.0266 | 4.2153 | 4.7164 | F6 | 1.7458 | 3.1739 | 2.4672 | 3.4892 | 2.4672 | 2.4121 | 3.0266 | 3.0266 | 4.2153 | 4.2153 | 4.7164 | F7 | 1.7305 | 4.3171 | 2.4121 | 2.4121 | 2.4121 | 2.4121 | 4.7164 | 4.7164 | 4.7164 | 4.7164 | 6.0477 | F8 | 3.1739 | 1.7458 | 3.0266 | 4.2153 | 4.2153 | 3.0266 | 4.7164 | 2.4672 | 3.4892 | 2.4672 | 2.4121 | F9 | 3.1739 | 1.7458 | 4.2153 | 4.2153 | 3.0266 | 3.0266 | 4.7164 | 2.4672 | 2.4672 | 3.4892 | 2.4121 | F10 | 3.1739 | 1.7458 | 4.2153 | 3.0266 | 3.0266 | 4.2153 | 4.7164 | 3.4892 | 2.4672 | 2.4672 | 2.4121 | F11 | 3.1739 | 1.7458 | 3.0266 | 3.0266 | 4.2153 | 4.2153 | 4.7164 | 2.4672 | 3.4892 | 2.4672 | 2.4121 | F12 | 4.3171 | 1.7305 | 4.7164 | 4.7164 | 4.7164 | 4.7164 | 6.0477 | 2.4121 | 2.4121 | 2.4121 | 2.4121 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 92.127 | S1 | S2 | F9 | 92.127 | |
S1 | S2 | F10 | 92.127 | S1 | S2 | F11 | 92.127 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 92.127 | |
S2 | S1 | F4 | 92.127 | S2 | S1 | F5 | 92.127 | |
S2 | S1 | F6 | 92.127 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.921 | F3 | S1 | F5 | 175.746 | |
F3 | S1 | F6 | 89.921 | F3 | S1 | F7 | 87.873 | |
F4 | S1 | F5 | 89.921 | F4 | S1 | F6 | 175.746 | |
F4 | S1 | F7 | 87.873 | F5 | S1 | F6 | 89.921 | |
F5 | S1 | F7 | 87.873 | F6 | S1 | F7 | 87.873 | |
F8 | S2 | F9 | 89.921 | F8 | S2 | F10 | 175.746 | |
F8 | S2 | F11 | 89.921 | F8 | S2 | F12 | 87.873 | |
F9 | S2 | F10 | 89.921 | F9 | S2 | F11 | 175.746 | |
F9 | S2 | F12 | 87.873 | F10 | S2 | F11 | 89.921 | |
F10 | S2 | F12 | 87.873 | F11 | S2 | F12 | 87.873 |