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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -468.285663 |
Energy at 298.15K | -468.289123 |
HF Energy | -468.115402 |
Nuclear repulsion energy | 255.498229 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3307 | 2940 | 0.00 | |||
2 | Ag | 1541 | 1370 | 0.00 | |||
3 | Ag | 1207 | 1073 | 0.00 | |||
4 | Ag | 1087 | 966 | 0.00 | |||
5 | Ag | 610 | 542 | 0.00 | |||
6 | Ag | 328 | 292 | 0.00 | |||
7 | Au | 1484 | 1319 | 55.76 | |||
8 | Au | 1294 | 1150 | 31.82 | |||
9 | Au | 169 | 150 | 0.64 | |||
10 | Au | 28 | 25 | 1.04 | |||
11 | Bg | 1530 | 1360 | 0.00 | |||
12 | Bg | 1292 | 1149 | 0.00 | |||
13 | Bg | 463 | 411 | 0.00 | |||
14 | Bu | 3315 | 2946 | 30.60 | |||
15 | Bu | 1383 | 1229 | 68.37 | |||
16 | Bu | 1217 | 1081 | 40.54 | |||
17 | Bu | 510 | 453 | 11.21 | |||
18 | Bu | 405 | 360 | 18.71 |
A | B | C |
---|---|---|
0.16049 | 0.09399 | 0.06253 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.245 | 0.773 | 0.000 |
C2 | 0.245 | -0.773 | 0.000 |
H3 | -1.374 | 0.797 | 0.000 |
H4 | 1.374 | -0.797 | 0.000 |
F5 | 0.245 | 1.423 | 1.133 |
F6 | 0.245 | 1.423 | -1.133 |
F7 | -0.245 | -1.423 | 1.133 |
F8 | -0.245 | -1.423 | -1.133 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6219 | 1.1291 | 2.2552 | 1.3956 | 1.3956 | 2.4715 | 2.4715 | C2 | 1.6219 | 2.2552 | 1.1291 | 2.4715 | 2.4715 | 1.3956 | 1.3956 | H3 | 1.1291 | 2.2552 | 3.1765 | 2.0732 | 2.0732 | 2.7363 | 2.7363 | H4 | 2.2552 | 1.1291 | 3.1765 | 2.7363 | 2.7363 | 2.0732 | 2.0732 | F5 | 1.3956 | 2.4715 | 2.0732 | 2.7363 | 2.2669 | 2.8883 | 3.6717 | F6 | 1.3956 | 2.4715 | 2.0732 | 2.7363 | 2.2669 | 3.6717 | 2.8883 | F7 | 2.4715 | 1.3956 | 2.7363 | 2.0732 | 2.8883 | 3.6717 | 2.2669 | F8 | 2.4715 | 1.3956 | 2.7363 | 2.0732 | 3.6717 | 2.8883 | 2.2669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 108.802 | C1 | C2 | F7 | 109.749 | |
C1 | C2 | F8 | 109.749 | C2 | C1 | H3 | 108.802 | |
C2 | C1 | F5 | 109.749 | C2 | C1 | F6 | 109.749 | |
H3 | C1 | F5 | 109.960 | H3 | C1 | F6 | 109.960 | |
H4 | C2 | F7 | 109.960 | H4 | C2 | F8 | 109.960 | |
F5 | C1 | F6 | 108.613 | F7 | C2 | F8 | 108.613 |