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 | -675.548495 |
Energy at 298.15K | -675.551244 |
HF Energy | -675.548495 |
Nuclear repulsion energy | 460.899769 |
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 | 1378 | 1334 | 0.00 | |||
2 | A1g | 800 | 774 | 0.00 | |||
3 | A1g | 341 | 330 | 0.00 | |||
4 | A1u | 68 | 66 | 0.00 | |||
5 | A2u | 1103 | 1068 | 284.56 | |||
6 | A2u | 707 | 684 | 34.26 | |||
7 | Eg | 1203 | 1164 | 0.00 | |||
7 | Eg | 1203 | 1164 | 0.00 | |||
8 | Eg | 609 | 589 | 0.00 | |||
8 | Eg | 609 | 589 | 0.00 | |||
9 | Eg | 374 | 362 | 0.00 | |||
9 | Eg | 374 | 362 | 0.00 | |||
10 | Eu | 1217 | 1177 | 551.75 | |||
10 | Eu | 1217 | 1177 | 551.79 | |||
11 | Eu | 515 | 498 | 3.33 | |||
11 | Eu | 515 | 498 | 3.33 | |||
12 | Eu | 214 | 207 | 2.27 | |||
12 | Eu | 214 | 207 | 2.27 |
A | B | C |
---|---|---|
0.09393 | 0.06075 | 0.06075 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.772 |
C2 | 0.000 | 0.000 | -0.772 |
F3 | 0.000 | 1.264 | 1.211 |
F4 | -1.095 | -0.632 | 1.211 |
F5 | 1.095 | -0.632 | 1.211 |
F6 | 0.000 | -1.264 | -1.211 |
F7 | -1.095 | 0.632 | -1.211 |
F8 | 1.095 | 0.632 | -1.211 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5438 | 1.3384 | 1.3384 | 1.3384 | 2.3516 | 2.3516 | 2.3516 | C2 | 1.5438 | 2.3516 | 2.3516 | 2.3516 | 1.3384 | 1.3384 | 1.3384 | F3 | 1.3384 | 2.3516 | 2.1898 | 2.1898 | 3.5013 | 2.7320 | 2.7320 | F4 | 1.3384 | 2.3516 | 2.1898 | 2.1898 | 2.7320 | 2.7320 | 3.5013 | F5 | 1.3384 | 2.3516 | 2.1898 | 2.1898 | 2.7320 | 3.5013 | 2.7320 | F6 | 2.3516 | 1.3384 | 3.5013 | 2.7320 | 2.7320 | 2.1898 | 2.1898 | F7 | 2.3516 | 1.3384 | 2.7320 | 2.7320 | 3.5013 | 2.1898 | 2.1898 | F8 | 2.3516 | 1.3384 | 2.7320 | 3.5013 | 2.7320 | 2.1898 | 2.1898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.150 | C1 | C2 | F7 | 109.150 | |
C1 | C2 | F8 | 109.150 | C2 | C1 | F3 | 109.150 | |
C2 | C1 | F4 | 109.150 | C2 | C1 | F5 | 109.150 | |
F3 | C1 | F4 | 109.791 | F3 | C1 | F5 | 109.791 | |
F4 | C1 | F5 | 109.791 | F6 | C2 | F7 | 109.791 | |
F6 | C2 | F8 | 109.791 | F7 | C2 | F8 | 109.791 |