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 | -1180.165738 |
Energy at 298.15K | -1180.165797 |
HF Energy | -1179.982208 |
Nuclear repulsion energy | 337.240574 |
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 | 1795 | 1596 | 0.00 | |||
2 | Ag | 1328 | 1180 | 0.00 | |||
3 | Ag | 651 | 578 | 0.00 | |||
4 | Ag | 419 | 373 | 0.00 | |||
5 | Ag | 263 | 233 | 0.00 | |||
6 | Au | 353 | 314 | 4.45 | |||
7 | Au | 138 | 123 | 1.25 | |||
8 | Bg | 463 | 411 | 0.00 | |||
9 | Bu | 1380 | 1226 | 109.88 | |||
10 | Bu | 911 | 810 | 111.54 | |||
11 | Bu | 402 | 358 | 4.66 | |||
12 | Bu | 146 | 130 | 2.92 |
A | B | C |
---|---|---|
0.13039 | 0.04713 | 0.03462 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.101 | 0.679 | 0.000 |
C2 | 0.101 | -0.679 | 0.000 |
F3 | -1.322 | 1.274 | 0.000 |
F4 | 1.322 | -1.274 | 0.000 |
Cl5 | 1.322 | 1.795 | 0.000 |
Cl6 | -1.322 | -1.795 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3730 | 1.3586 | 2.4165 | 1.8081 | 2.7591 | C2 | 1.3730 | 2.4165 | 1.3586 | 2.7591 | 1.8081 | F3 | 1.3586 | 2.4165 | 3.6723 | 2.6950 | 3.0690 | F4 | 2.4165 | 1.3586 | 3.6723 | 3.0690 | 2.6950 | Cl5 | 1.8081 | 2.7591 | 2.6950 | 3.0690 | 4.4585 | Cl6 | 2.7591 | 1.8081 | 3.0690 | 2.6950 | 4.4585 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 124.407 | C1 | C2 | Cl6 | 119.671 | |
C2 | C1 | F3 | 124.407 | C2 | C1 | Cl5 | 119.671 | |
F3 | C1 | Cl5 | 115.921 | F4 | C2 | Cl6 | 115.921 |