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 | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -673.418045 |
Energy at 298.15K | -673.421050 |
HF Energy | -672.383723 |
Nuclear repulsion energy | 467.001533 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 1588 | 1467 | 0.00 | |||
2 | A1g | 864 | 798 | 0.00 | |||
3 | A1g | 370 | 342 | 0.00 | |||
4 | A1u | 71 | 65 | 0.00 | |||
5 | A2u | 1214 | 1122 | 324.90 | |||
6 | A2u | 748 | 691 | 47.83 | |||
7 | Eg | 1386 | 1280 | 0.00 | |||
7 | Eg | 1386 | 1280 | 0.00 | |||
8 | Eg | 655 | 605 | 0.00 | |||
8 | Eg | 655 | 605 | 0.00 | |||
9 | Eg | 400 | 370 | 0.00 | |||
9 | Eg | 400 | 370 | 0.00 | |||
10 | Eu | 1396 | 1290 | 571.78 | |||
10 | Eu | 1396 | 1290 | 571.78 | |||
11 | Eu | 545 | 503 | 7.52 | |||
11 | Eu | 545 | 503 | 7.52 | |||
12 | Eu | 224 | 207 | 3.35 | |||
12 | Eu | 224 | 207 | 3.35 |
A | B | C |
---|---|---|
0.09557 | 0.06283 | 0.06283 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.762 |
C2 | 0.000 | 0.000 | -0.762 |
F3 | 0.000 | 1.244 | 1.207 |
F4 | -1.077 | -0.622 | 1.207 |
F5 | 1.077 | -0.622 | 1.207 |
F6 | 0.000 | -1.244 | -1.207 |
F7 | -1.077 | 0.622 | -1.207 |
F8 | 1.077 | 0.622 | -1.207 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5231 | 1.3214 | 1.3214 | 1.3214 | 2.3290 | 2.3290 | 2.3290 | C2 | 1.5231 | 2.3290 | 2.3290 | 2.3290 | 1.3214 | 1.3214 | 1.3214 | F3 | 1.3214 | 2.3290 | 2.1546 | 2.1546 | 3.4671 | 2.7163 | 2.7163 | F4 | 1.3214 | 2.3290 | 2.1546 | 2.1546 | 2.7163 | 2.7163 | 3.4671 | F5 | 1.3214 | 2.3290 | 2.1546 | 2.1546 | 2.7163 | 3.4671 | 2.7163 | F6 | 2.3290 | 1.3214 | 3.4671 | 2.7163 | 2.7163 | 2.1546 | 2.1546 | F7 | 2.3290 | 1.3214 | 2.7163 | 2.7163 | 3.4671 | 2.1546 | 2.1546 | F8 | 2.3290 | 1.3214 | 2.7163 | 3.4671 | 2.7163 | 2.1546 | 2.1546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.717 | C1 | C2 | F7 | 109.717 | |
C1 | C2 | F8 | 109.717 | C2 | C1 | F3 | 109.717 | |
C2 | C1 | F4 | 109.717 | C2 | C1 | F5 | 109.717 | |
F3 | C1 | F4 | 109.224 | F3 | C1 | F5 | 109.224 | |
F4 | C1 | F5 | 109.224 | F6 | C2 | F7 | 109.224 | |
F6 | C2 | F8 | 109.224 | F7 | C2 | F8 | 109.224 |