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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 | -1791.338775 |
| Energy at 298.15K | |
| HF Energy | -1789.084188 |
| Nuclear repulsion energy | 1454.269898 |
| 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 | 954 | 915 | 0.00 | |||
| 2 | A1 | 702 | 674 | 0.00 | |||
| 3 | A1 | 621 | 596 | 0.00 | |||
| 4 | A1 | 256 | 246 | 0.00 | |||
| 5 | B1 | 111 | 107 | 0.00 | |||
| 6 | B2 | 866 | 831 | 618.43 | |||
| 7 | B2 | 683 | 655 | 2.46 | |||
| 8 | B2 | 549 | 527 | 246.09 | |||
| 9 | E1 | 997 | 956 | 623.54 | |||
| 9 | E1 | 997 | 956 | 623.54 | |||
| 10 | E1 | 542 | 520 | 27.42 | |||
| 10 | E1 | 542 | 520 | 27.42 | |||
| 11 | E1 | 402 | 386 | 2.67 | |||
| 11 | E1 | 402 | 386 | 2.67 | |||
| 12 | E1 | 183 | 176 | 0.56 | |||
| 12 | E1 | 183 | 176 | 0.56 | |||
| 13 | E2 | 660 | 633 | 0.00 | |||
| 13 | E2 | 660 | 633 | 0.00 | |||
| 14 | E2 | 476 | 457 | 0.00 | |||
| 14 | E2 | 476 | 457 | 0.00 | |||
| 15 | E2 | 335 | 321 | 0.00 | |||
| 15 | E2 | 335 | 321 | 0.00 | |||
| 16 | E3 | 932 | 894 | 0.00 | |||
| 16 | E3 | 932 | 894 | 0.00 | |||
| 17 | E3 | 553 | 530 | 0.00 | |||
| 17 | E3 | 553 | 530 | 0.00 | |||
| 18 | E3 | 404 | 388 | 0.00 | |||
| 18 | E3 | 404 | 388 | 0.00 | |||
| 19 | E3 | 252 | 242 | 0.00 | |||
| 19 | E3 | 252 | 242 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04239 | 0.02199 | 0.02199 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.139 |
| S2 | 0.000 | 0.000 | -1.139 |
| F3 | 0.000 | 1.618 | 1.144 |
| F4 | -1.618 | 0.000 | 1.144 |
| F5 | 0.000 | -1.618 | 1.144 |
| F6 | 1.618 | 0.000 | 1.144 |
| F7 | 0.000 | 0.000 | 2.743 |
| F8 | 1.144 | 1.144 | -1.144 |
| F9 | 1.144 | -1.144 | -1.144 |
| F10 | -1.144 | -1.144 | -1.144 |
| F11 | -1.144 | 1.144 | -1.144 |
| F12 | 0.000 | 0.000 | -2.743 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2778 | 1.6176 | 1.6176 | 1.6176 | 1.6176 | 1.6039 | 2.7982 | 2.7982 | 2.7982 | 2.7982 | 3.8816 | S2 | 2.2778 | 2.7982 | 2.7982 | 2.7982 | 2.7982 | 3.8816 | 1.6176 | 1.6176 | 1.6176 | 1.6176 | 1.6039 | F3 | 1.6176 | 2.7982 | 2.2877 | 3.2353 | 2.2877 | 2.2741 | 2.6022 | 3.7646 | 3.7646 | 2.6022 | 4.2103 | F4 | 1.6176 | 2.7982 | 2.2877 | 2.2877 | 3.2353 | 2.2741 | 3.7646 | 3.7646 | 2.6022 | 2.6022 | 4.2103 | F5 | 1.6176 | 2.7982 | 3.2353 | 2.2877 | 2.2877 | 2.2741 | 3.7646 | 2.6022 | 2.6022 | 3.7646 | 4.2103 | F6 | 1.6176 | 2.7982 | 2.2877 | 3.2353 | 2.2877 | 2.2741 | 2.6022 | 2.6022 | 3.7646 | 3.7646 | 4.2103 | F7 | 1.6039 | 3.8816 | 2.2741 | 2.2741 | 2.2741 | 2.2741 | 4.2103 | 4.2103 | 4.2103 | 4.2103 | 5.4855 | F8 | 2.7982 | 1.6176 | 2.6022 | 3.7646 | 3.7646 | 2.6022 | 4.2103 | 2.2877 | 3.2353 | 2.2877 | 2.2741 | F9 | 2.7982 | 1.6176 | 3.7646 | 3.7646 | 2.6022 | 2.6022 | 4.2103 | 2.2877 | 2.2877 | 3.2353 | 2.2741 | F10 | 2.7982 | 1.6176 | 3.7646 | 2.6022 | 2.6022 | 3.7646 | 4.2103 | 3.2353 | 2.2877 | 2.2877 | 2.2741 | F11 | 2.7982 | 1.6176 | 2.6022 | 2.6022 | 3.7646 | 3.7646 | 4.2103 | 2.2877 | 3.2353 | 2.2877 | 2.2741 | F12 | 3.8816 | 1.6039 | 4.2103 | 4.2103 | 4.2103 | 4.2103 | 5.4855 | 2.2741 | 2.2741 | 2.2741 | 2.2741 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.195 | S1 | S2 | F9 | 90.195 | |
| S1 | S2 | F10 | 90.195 | S1 | S2 | F11 | 90.195 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.195 | |
| S2 | S1 | F4 | 90.195 | S2 | S1 | F5 | 90.195 | |
| S2 | S1 | F6 | 90.195 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.611 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.805 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.611 | |
| F4 | S1 | F7 | 89.805 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.805 | F6 | S1 | F7 | 89.805 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.611 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.805 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.611 | |
| F9 | S2 | F12 | 89.805 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.805 | F11 | S2 | F12 | 89.805 |