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 | -1194.497562 |
Energy at 298.15K | -1194.498149 |
HF Energy | -1193.564113 |
Nuclear repulsion energy | 348.190220 |
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 | 1814 | 1740 | 0.00 | |||
2 | Ag | 1243 | 1193 | 0.00 | |||
3 | Ag | 644 | 618 | 0.00 | |||
4 | Ag | 432 | 414 | 0.00 | |||
5 | Ag | 293 | 281 | 0.00 | |||
6 | Au | 379 | 363 | 1.50 | |||
7 | Au | 137 | 132 | 0.19 | |||
8 | Bg | 553 | 531 | 0.00 | |||
9 | Bu | 1261 | 1209 | 298.65 | |||
10 | Bu | 899 | 862 | 168.17 | |||
11 | Bu | 428 | 411 | 3.43 | |||
12 | Bu | 178 | 171 | 2.42 |
A | B | C |
---|---|---|
0.14092 | 0.04973 | 0.03676 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.067 | 0.668 | 0.000 |
C2 | 0.067 | -0.668 | 0.000 |
F3 | -1.267 | 1.248 | 0.000 |
F4 | 1.267 | -1.248 | 0.000 |
Cl5 | 1.267 | 1.755 | 0.000 |
Cl6 | -1.267 | -1.755 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3420 | 1.3328 | 2.3347 | 1.7209 | 2.7033 | C2 | 1.3420 | 2.3347 | 1.3328 | 2.7033 | 1.7209 | F3 | 1.3328 | 2.3347 | 3.5571 | 2.5836 | 3.0034 | F4 | 2.3347 | 1.3328 | 3.5571 | 3.0034 | 2.5836 | Cl5 | 1.7209 | 2.7033 | 2.5836 | 3.0034 | 4.3287 | Cl6 | 2.7033 | 1.7209 | 3.0034 | 2.5836 | 4.3287 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.583 | C1 | C2 | Cl6 | 123.439 | |
C2 | C1 | F3 | 121.583 | C2 | C1 | Cl5 | 123.439 | |
F3 | C1 | Cl5 | 114.978 | F4 | C2 | Cl6 | 114.978 |