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 | -1146.594436 |
Energy at 298.15K | -1146.594908 |
HF Energy | -1146.287580 |
Nuclear repulsion energy | 324.442691 |
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 | 1839 | 1763 | 0.00 | |||
2 | Ag | 1074 | 1029 | 0.00 | |||
3 | Ag | 614 | 588 | 0.00 | |||
4 | Ag | 424 | 406 | 0.00 | |||
5 | Ag | 289 | 277 | 0.00 | |||
6 | Au | 390 | 374 | 16.91 | |||
7 | Au | 33 | 32 | 0.44 | |||
8 | Bg | 731 | 701 | 0.00 | |||
9 | Bu | 1861 | 1783 | 395.18 | |||
10 | Bu | 760 | 728 | 516.02 | |||
11 | Bu | 487 | 467 | 9.18 | |||
12 | Bu | 206 | 198 | 4.00 |
A | B | C |
---|---|---|
0.16265 | 0.04951 | 0.03796 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.177 | 0.756 | 0.000 |
C2 | 0.177 | -0.756 | 0.000 |
O3 | -1.282 | 1.195 | 0.000 |
O4 | 1.282 | -1.195 | 0.000 |
Cl5 | 1.282 | 1.759 | 0.000 |
Cl6 | -1.282 | -1.759 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5535 | 1.1892 | 2.4362 | 1.7704 | 2.7475 | C2 | 1.5535 | 2.4362 | 1.1892 | 2.7475 | 1.7704 | O3 | 1.1892 | 2.4362 | 3.5050 | 2.6260 | 2.9534 | O4 | 2.4362 | 1.1892 | 3.5050 | 2.9534 | 2.6260 | Cl5 | 1.7704 | 2.7475 | 2.6260 | 2.9534 | 4.3534 | Cl6 | 2.7475 | 1.7704 | 2.9534 | 2.6260 | 4.3534 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 124.778 | C1 | C2 | Cl6 | 111.335 | |
C2 | C1 | O3 | 124.778 | C2 | C1 | Cl5 | 111.335 | |
O3 | C1 | Cl5 | 123.888 | O4 | C2 | Cl6 | 123.888 |