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 | -1194.422646 |
Energy at 298.15K | -1194.423125 |
HF Energy | -1193.504291 |
Nuclear repulsion energy | 348.368557 |
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 | 1778 | 1706 | ||||
2 | Ag | 1239 | 1188 | ||||
3 | Ag | 638 | 612 | ||||
4 | Ag | 429 | 411 | ||||
5 | Ag | 291 | 279 | ||||
6 | Au | 359 | 345 | ||||
7 | Au | 134 | 128 | ||||
8 | Bg | 499 | 479 | ||||
9 | Bu | 1253 | 1202 | ||||
10 | Bu | 902 | 865 | ||||
11 | Bu | 427 | 410 | ||||
12 | Bu | 177 | 170 |
A | B | C |
---|---|---|
0.14081 | 0.04986 | 0.03682 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.668 | 0.000 |
C2 | 0.058 | -0.668 | 0.000 |
F3 | -1.268 | 1.248 | 0.000 |
F4 | 1.268 | -1.248 | 0.000 |
Cl5 | 1.268 | 1.750 | 0.000 |
Cl6 | -1.268 | -1.750 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3406 | 1.3420 | 2.3299 | 1.7118 | 2.7040 | C2 | 1.3406 | 2.3299 | 1.3420 | 2.7040 | 1.7118 | F3 | 1.3420 | 2.3299 | 3.5583 | 2.5856 | 2.9981 | F4 | 2.3299 | 1.3420 | 3.5583 | 2.9981 | 2.5856 | Cl5 | 1.7118 | 2.7040 | 2.5856 | 2.9981 | 4.3228 | Cl6 | 2.7040 | 1.7118 | 2.9981 | 2.5856 | 4.3228 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.568 | C1 | C2 | Cl6 | 124.262 | |
C2 | C1 | F3 | 120.568 | C2 | C1 | Cl5 | 124.262 | |
F3 | C1 | Cl5 | 115.170 | F4 | C2 | Cl6 | 115.170 |