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 | -1793.804868 |
Energy at 298.15K | |
HF Energy | -1792.978997 |
Nuclear repulsion energy | 1436.461965 |
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 | 881 | 848 | 0.00 | |||
2 | A1 | 584 | 562 | 0.00 | |||
3 | A1 | 221 | 213 | 0.00 | |||
4 | B1 | 92 | 88 | 0.00 | |||
5 | B2 | 799 | 768 | 590.18 | |||
6 | B2 | 496 | 477 | 246.57 | |||
7 | E1 | 917 | 883 | 598.90 | |||
8 | E1 | 917 | 883 | 598.90 | |||
9 | E2 | 643 | 619 | 0.00 | |||
9 | E2 | 627 | 604 | 1.79 | |||
10 | E2 | 608 | 586 | 0.00 | |||
10 | E2 | 608 | 586 | 0.00 | |||
11 | E2 | 519 | 500 | 0.00 | |||
11 | E2 | 519 | 500 | 0.00 | |||
12 | E2 | 510 | 490 | 14.56 | |||
12 | E2 | 510 | 490 | 14.56 | |||
13 | E2 | 445 | 428 | 0.00 | |||
13 | E2 | 445 | 428 | 0.00 | |||
14 | E2 | 376 | 362 | 0.00 | |||
14 | E2 | 376 | 362 | 0.00 | |||
15 | E2 | 370 | 356 | 0.82 | |||
15 | E2 | 370 | 356 | 0.82 | |||
16 | E2 | 306 | 294 | 0.00 | |||
16 | E2 | 306 | 294 | 0.00 | |||
17 | E2 | 224 | 215 | 0.00 | |||
17 | E2 | 224 | 215 | 0.00 | |||
18 | E2 | 163 | 156 | 0.19 | |||
18 | E2 | 163 | 156 | 0.19 | |||
19 | E3 | 851 | 819 | 0.00 | |||
19 | E3 | 851 | 819 | 0.00 |
A | B | C |
---|---|---|
0.04176 | 0.02127 | 0.02127 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.169 |
S2 | 0.000 | 0.000 | -1.169 |
F3 | 0.000 | 1.630 | 1.174 |
F4 | -1.630 | 0.000 | 1.174 |
F5 | 0.000 | -1.630 | 1.174 |
F6 | 1.630 | 0.000 | 1.174 |
F7 | 0.000 | 0.000 | 2.782 |
F8 | 1.152 | 1.152 | -1.174 |
F9 | 1.152 | -1.152 | -1.174 |
F10 | -1.152 | -1.152 | -1.174 |
F11 | -1.152 | 1.152 | -1.174 |
F12 | 0.000 | 0.000 | -2.782 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.3385 | 1.6298 | 1.6298 | 1.6298 | 1.6298 | 1.6124 | 2.8542 | 2.8542 | 2.8542 | 2.8542 | 3.9509 | S2 | 2.3385 | 2.8542 | 2.8542 | 2.8542 | 2.8542 | 3.9509 | 1.6298 | 1.6298 | 1.6298 | 1.6298 | 1.6124 | F3 | 1.6298 | 2.8542 | 2.3048 | 3.2595 | 2.3048 | 2.2893 | 2.6586 | 3.8185 | 3.8185 | 2.6586 | 4.2782 | F4 | 1.6298 | 2.8542 | 2.3048 | 2.3048 | 3.2595 | 2.2893 | 3.8185 | 3.8185 | 2.6586 | 2.6586 | 4.2782 | F5 | 1.6298 | 2.8542 | 3.2595 | 2.3048 | 2.3048 | 2.2893 | 3.8185 | 2.6586 | 2.6586 | 3.8185 | 4.2782 | F6 | 1.6298 | 2.8542 | 2.3048 | 3.2595 | 2.3048 | 2.2893 | 2.6586 | 2.6586 | 3.8185 | 3.8185 | 4.2782 | F7 | 1.6124 | 3.9509 | 2.2893 | 2.2893 | 2.2893 | 2.2893 | 4.2782 | 4.2782 | 4.2782 | 4.2782 | 5.5633 | F8 | 2.8542 | 1.6298 | 2.6586 | 3.8185 | 3.8185 | 2.6586 | 4.2782 | 2.3048 | 3.2595 | 2.3048 | 2.2893 | F9 | 2.8542 | 1.6298 | 3.8185 | 3.8185 | 2.6586 | 2.6586 | 4.2782 | 2.3048 | 2.3048 | 3.2595 | 2.2893 | F10 | 2.8542 | 1.6298 | 3.8185 | 2.6586 | 2.6586 | 3.8185 | 4.2782 | 3.2595 | 2.3048 | 2.3048 | 2.2893 | F11 | 2.8542 | 1.6298 | 2.6586 | 2.6586 | 3.8185 | 3.8185 | 4.2782 | 2.3048 | 3.2595 | 2.3048 | 2.2893 | F12 | 3.9509 | 1.6124 | 4.2782 | 4.2782 | 4.2782 | 4.2782 | 5.5633 | 2.2893 | 2.2893 | 2.2893 | 2.2893 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.164 | S1 | S2 | F9 | 90.164 | |
S1 | S2 | F10 | 90.164 | S1 | S2 | F11 | 90.164 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.164 | |
S2 | S1 | F4 | 90.164 | S2 | S1 | F5 | 90.164 | |
S2 | S1 | F6 | 90.164 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.672 | |
F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.836 | |
F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.672 | |
F4 | S1 | F7 | 89.836 | F5 | S1 | F6 | 90.000 | |
F5 | S1 | F7 | 89.836 | F6 | S1 | F7 | 89.836 | |
F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.672 | |
F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.836 | |
F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.672 | |
F9 | S2 | F12 | 89.836 | F10 | S2 | F11 | 90.000 | |
F10 | S2 | F12 | 89.836 | F11 | S2 | F12 | 89.836 |