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 | D4H | 1A1G |
hartrees | |
---|---|
Energy at 0K | -550.136377 |
Energy at 298.15K | |
HF Energy | -548.952793 |
Nuclear repulsion energy | 352.843490 |
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 | 1716 | 1596 | 0.00 | |||
2 | A1g | 631 | 587 | 0.00 | |||
3 | A2g | 904 | 841 | 0.00 | |||
4 | A2u | 468 | 435 | 85.12 | |||
5 | B1g | 1361 | 1267 | 0.00 | |||
6 | B1g | 535 | 498 | 0.00 | |||
7 | B2g | 259 | 241 | 0.00 | |||
8 | B2g | 3426i | 3188i | 0.00 | |||
9 | B2u | 334 | 311 | 0.00 | |||
10 | B2u | 140 | 130 | 0.00 | |||
11 | Eg | 704 | 655 | 0.00 | |||
11 | Eg | 704 | 655 | 0.00 | |||
12 | Eu | 1560 | 1452 | 261.49 | |||
12 | Eu | 1560 | 1452 | 261.49 | |||
13 | Eu | 994 | 925 | 787.71 | |||
13 | Eu | 994 | 925 | 787.71 | |||
14 | Eu | 315 | 293 | 31.92 | |||
14 | Eu | 315 | 293 | 31.92 |
A | B | C |
---|---|---|
0.07279 | 0.07279 | 0.03639 |
Point Group is D4h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.013 | 0.000 |
C2 | 1.013 | 0.000 | 0.000 |
C3 | 0.000 | -1.013 | 0.000 |
C4 | -1.013 | 0.000 | 0.000 |
F5 | 0.000 | 2.334 | 0.000 |
F6 | 2.334 | 0.000 | 0.000 |
F7 | 0.000 | -2.334 | 0.000 |
F8 | -2.334 | 0.000 | 0.000 |
C1 | C2 | C3 | C4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4326 | 2.0260 | 1.4326 | 1.3209 | 2.5443 | 3.3469 | 2.5443 | C2 | 1.4326 | 1.4326 | 2.0260 | 2.5443 | 1.3209 | 2.5443 | 3.3469 | C3 | 2.0260 | 1.4326 | 1.4326 | 3.3469 | 2.5443 | 1.3209 | 2.5443 | C4 | 1.4326 | 2.0260 | 1.4326 | 2.5443 | 3.3469 | 2.5443 | 1.3209 | F5 | 1.3209 | 2.5443 | 3.3469 | 2.5443 | 3.3006 | 4.6678 | 3.3006 | F6 | 2.5443 | 1.3209 | 2.5443 | 3.3469 | 3.3006 | 3.3006 | 4.6678 | F7 | 3.3469 | 2.5443 | 1.3209 | 2.5443 | 4.6678 | 3.3006 | 3.3006 | F8 | 2.5443 | 3.3469 | 2.5443 | 1.3209 | 3.3006 | 4.6678 | 3.3006 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 90.000 | C1 | C2 | F6 | 135.000 | |
C1 | C4 | C3 | 90.000 | C1 | C4 | F8 | 135.000 | |
C2 | C1 | C4 | 90.000 | C2 | C1 | F5 | 135.000 | |
C2 | C3 | C4 | 90.000 | C2 | C3 | F7 | 135.000 | |
C3 | C2 | F6 | 135.000 | C3 | C4 | F8 | 135.000 | |
C4 | C1 | F5 | 135.000 | C4 | C3 | F7 | 135.000 |