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 | -1194.362743 |
Energy at 298.15K | -1194.363290 |
HF Energy | -1193.504929 |
Nuclear repulsion energy | 349.756018 |
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 | 1789 | 1687 | 0.00 | |||
2 | Ag | 1246 | 1175 | 0.00 | |||
3 | Ag | 648 | 611 | 0.00 | |||
4 | Ag | 436 | 411 | 0.00 | |||
5 | Ag | 296 | 279 | 0.00 | |||
6 | Au | 369 | 348 | 1.75 | |||
7 | Au | 137 | 129 | 0.18 | |||
8 | Bg | 523 | 493 | 0.00 | |||
9 | Bu | 1264 | 1192 | 273.29 | |||
10 | Bu | 920 | 868 | 172.04 | |||
11 | Bu | 434 | 409 | 3.35 | |||
12 | Bu | 180 | 170 | 2.50 |
A | B | C |
---|---|---|
0.14122 | 0.05042 | 0.03715 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.667 | 0.000 |
C2 | 0.058 | -0.667 | 0.000 |
F3 | -1.265 | 1.247 | 0.000 |
F4 | 1.265 | -1.247 | 0.000 |
Cl5 | 1.265 | 1.738 | 0.000 |
Cl6 | -1.265 | -1.738 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3382 | 1.3396 | 2.3263 | 1.7017 | 2.6906 | C2 | 1.3382 | 2.3263 | 1.3396 | 2.6906 | 1.7017 | F3 | 1.3396 | 2.3263 | 3.5527 | 2.5765 | 2.9853 | F4 | 2.3263 | 1.3396 | 3.5527 | 2.9853 | 2.5765 | Cl5 | 1.7017 | 2.6906 | 2.5765 | 2.9853 | 4.2988 | Cl6 | 2.6906 | 1.7017 | 2.9853 | 2.5765 | 4.2988 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.625 | C1 | C2 | Cl6 | 124.082 | |
C2 | C1 | F3 | 120.625 | C2 | C1 | Cl5 | 124.082 | |
F3 | C1 | Cl5 | 115.293 | F4 | C2 | Cl6 | 115.293 |