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 | -1194.545381 |
Energy at 298.15K | -1194.545902 |
HF Energy | -1193.562917 |
Nuclear repulsion energy | 347.410975 |
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 | 1759 | 1697 | ||||
2 | Ag | 1215 | 1172 | ||||
3 | Ag | 632 | 610 | ||||
4 | Ag | 426 | 411 | ||||
5 | Ag | 289 | 279 | ||||
6 | Au | 369 | 356 | ||||
7 | Au | 134 | 130 | ||||
8 | Bg | 528 | 509 | ||||
9 | Bu | 1237 | 1194 | ||||
10 | Bu | 886 | 855 | ||||
11 | Bu | 423 | 409 | ||||
12 | Bu | 175 | 168 |
A | B | C |
---|---|---|
0.13986 | 0.04960 | 0.03661 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.067 | 0.672 | 0.000 |
C2 | 0.067 | -0.672 | 0.000 |
F3 | -1.271 | 1.253 | 0.000 |
F4 | 1.271 | -1.253 | 0.000 |
Cl5 | 1.271 | 1.755 | 0.000 |
Cl6 | -1.271 | -1.755 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3499 | 1.3368 | 2.3440 | 1.7218 | 2.7091 | C2 | 1.3499 | 2.3440 | 1.3368 | 2.7091 | 1.7218 | F3 | 1.3368 | 2.3440 | 3.5695 | 2.5908 | 3.0086 | F4 | 2.3440 | 1.3368 | 3.5695 | 3.0086 | 2.5908 | Cl5 | 1.7218 | 2.7091 | 2.5908 | 3.0086 | 4.3343 | Cl6 | 2.7091 | 1.7218 | 3.0086 | 2.5908 | 4.3343 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.489 | C1 | C2 | Cl6 | 123.309 | |
C2 | C1 | F3 | 121.489 | C2 | C1 | Cl5 | 123.309 | |
F3 | C1 | Cl5 | 115.202 | F4 | C2 | Cl6 | 115.202 |