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 | -1792.942702 |
Energy at 298.15K | -1792.931509 |
HF Energy | -1788.971664 |
Nuclear repulsion energy | 1497.192451 |
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 | 1051 | 1051 | 0.00 | 2.50 | 0.07 | 0.12 |
2 | A1 | 783 | 783 | 0.00 | 23.44 | 0.00 | 0.01 |
3 | A1 | 692 | 692 | 0.00 | 4.23 | 0.54 | 0.71 |
4 | A1 | 300 | 300 | 0.00 | 6.68 | 0.24 | 0.39 |
5 | B1 | 131 | 131 | 0.00 | 0.00 | 0.00 | 0.00 |
6 | B2 | 933 | 933 | 743.12 | 0.00 | 0.00 | 0.00 |
7 | B2 | 761 | 761 | 17.70 | 0.00 | 0.00 | 0.00 |
8 | B2 | 603 | 603 | 307.37 | 0.00 | 0.00 | 0.00 |
9 | E1 | 1083 | 1083 | 787.74 | 0.00 | 0.00 | 0.00 |
9 | E1 | 1083 | 1083 | 787.74 | 0.00 | 0.00 | 0.00 |
10 | E1 | 604 | 604 | 40.95 | 0.00 | 0.00 | 0.00 |
10 | E1 | 604 | 604 | 40.95 | 0.00 | 0.00 | 0.00 |
11 | E1 | 450 | 450 | 5.47 | 0.00 | 0.00 | 0.00 |
11 | E1 | 450 | 450 | 5.47 | 0.00 | 0.00 | 0.00 |
12 | E1 | 208 | 208 | 0.86 | 0.00 | 0.00 | 0.00 |
12 | E1 | 208 | 208 | 0.86 | 0.00 | 0.00 | 0.00 |
13 | E2 | 717 | 717 | 0.00 | 3.96 | 0.75 | 0.86 |
13 | E2 | 717 | 717 | 0.00 | 3.96 | 0.75 | 0.86 |
14 | E2 | 535 | 535 | 0.00 | 1.15 | 0.75 | 0.86 |
14 | E2 | 535 | 535 | 0.00 | 1.15 | 0.75 | 0.86 |
15 | E2 | 377 | 377 | 0.00 | 0.03 | 0.75 | 0.86 |
15 | E2 | 377 | 377 | 0.00 | 0.03 | 0.75 | 0.86 |
16 | E3 | 1004 | 1004 | 0.00 | 1.79 | 0.75 | 0.86 |
16 | E3 | 1004 | 1004 | 0.00 | 1.79 | 0.75 | 0.86 |
17 | E3 | 615 | 615 | 0.00 | 0.18 | 0.75 | 0.86 |
17 | E3 | 615 | 615 | 0.00 | 0.18 | 0.75 | 0.86 |
18 | E3 | 456 | 456 | 0.00 | 2.60 | 0.75 | 0.86 |
18 | E3 | 456 | 456 | 0.00 | 2.60 | 0.75 | 0.86 |
19 | E3 | 291 | 291 | 0.00 | 0.53 | 0.75 | 0.86 |
19 | E3 | 291 | 291 | 0.00 | 0.53 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.04279 | 0.02214 | 0.02214 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.104 |
S2 | 0.000 | 0.000 | -1.104 |
F3 | 0.000 | 1.570 | 1.117 |
F4 | -1.570 | 0.000 | 1.117 |
F5 | 0.000 | -1.570 | 1.117 |
F6 | 1.570 | 0.000 | 1.117 |
F7 | 0.000 | 0.000 | 2.665 |
F8 | 1.110 | 1.110 | -1.117 |
F9 | 1.110 | -1.110 | -1.117 |
F10 | -1.110 | -1.110 | -1.117 |
F11 | -1.110 | 1.110 | -1.117 |
F12 | 0.000 | 0.000 | -2.665 |
S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2081 | 1.5699 | 1.5699 | 1.5699 | 1.5699 | 1.5604 | 2.7196 | 2.7196 | 2.7196 | 2.7196 | 3.7686 | S2 | 2.2081 | 2.7196 | 2.7196 | 2.7196 | 2.7196 | 3.7686 | 1.5699 | 1.5699 | 1.5699 | 1.5699 | 1.5604 | F3 | 1.5699 | 2.7196 | 2.2201 | 3.1398 | 2.2201 | 2.2046 | 2.5361 | 3.6610 | 3.6610 | 2.5361 | 4.0942 | F4 | 1.5699 | 2.7196 | 2.2201 | 2.2201 | 3.1398 | 2.2046 | 3.6610 | 3.6610 | 2.5361 | 2.5361 | 4.0942 | F5 | 1.5699 | 2.7196 | 3.1398 | 2.2201 | 2.2201 | 2.2046 | 3.6610 | 2.5361 | 2.5361 | 3.6610 | 4.0942 | F6 | 1.5699 | 2.7196 | 2.2201 | 3.1398 | 2.2201 | 2.2046 | 2.5361 | 2.5361 | 3.6610 | 3.6610 | 4.0942 | F7 | 1.5604 | 3.7686 | 2.2046 | 2.2046 | 2.2046 | 2.2046 | 4.0942 | 4.0942 | 4.0942 | 4.0942 | 5.3290 | F8 | 2.7196 | 1.5699 | 2.5361 | 3.6610 | 3.6610 | 2.5361 | 4.0942 | 2.2201 | 3.1398 | 2.2201 | 2.2046 | F9 | 2.7196 | 1.5699 | 3.6610 | 3.6610 | 2.5361 | 2.5361 | 4.0942 | 2.2201 | 2.2201 | 3.1398 | 2.2046 | F10 | 2.7196 | 1.5699 | 3.6610 | 2.5361 | 2.5361 | 3.6610 | 4.0942 | 3.1398 | 2.2201 | 2.2201 | 2.2046 | F11 | 2.7196 | 1.5699 | 2.5361 | 2.5361 | 3.6610 | 3.6610 | 4.0942 | 2.2201 | 3.1398 | 2.2201 | 2.2046 | F12 | 3.7686 | 1.5604 | 4.0942 | 4.0942 | 4.0942 | 4.0942 | 5.3290 | 2.2046 | 2.2046 | 2.2046 | 2.2046 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | F8 | 90.462 | S1 | S2 | F9 | 90.462 | |
S1 | S2 | F10 | 90.462 | S1 | S2 | F11 | 90.462 | |
S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.462 | |
S2 | S1 | F4 | 90.462 | S2 | S1 | F5 | 90.462 | |
S2 | S1 | F6 | 90.462 | S2 | S1 | F7 | 180.000 | |
F3 | S1 | F4 | 89.996 | F3 | S1 | F5 | 179.077 | |
F3 | S1 | F6 | 89.996 | F3 | S1 | F7 | 89.538 | |
F4 | S1 | F5 | 89.996 | F4 | S1 | F6 | 179.077 | |
F4 | S1 | F7 | 89.538 | F5 | S1 | F6 | 89.996 | |
F5 | S1 | F7 | 89.538 | F6 | S1 | F7 | 89.538 | |
F8 | S2 | F9 | 89.996 | F8 | S2 | F10 | 179.077 | |
F8 | S2 | F11 | 89.996 | F8 | S2 | F12 | 89.538 | |
F9 | S2 | F10 | 89.996 | F9 | S2 | F11 | 179.077 | |
F9 | S2 | F12 | 89.538 | F10 | S2 | F11 | 89.996 | |
F10 | S2 | F12 | 89.538 | F11 | S2 | F12 | 89.538 |