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 | -1145.862792 |
Energy at 298.15K | -1145.855999 |
HF Energy | -1144.406549 |
Nuclear repulsion energy | 328.944499 |
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 | 2077 | 2077 | 0.00 | |||
2 | Ag | 1226 | 1226 | 0.00 | |||
3 | Ag | 678 | 678 | 0.00 | |||
4 | Ag | 483 | 483 | 0.00 | |||
5 | Ag | 312 | 312 | 0.00 | |||
6 | Au | 435 | 435 | 35.95 | |||
7 | Au | 34 | 34 | 1.03 | |||
8 | Bg | 811 | 811 | 0.00 | |||
9 | Bu | 2093 | 2093 | 576.32 | |||
10 | Bu | 856 | 856 | 565.72 | |||
11 | Bu | 550 | 550 | 9.36 | |||
12 | Bu | 222 | 222 | 4.63 |
A | B | C |
---|---|---|
0.16226 | 0.05012 | 0.03829 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.166 | 0.756 | 0.000 |
C2 | 0.166 | -0.756 | 0.000 |
O3 | -1.249 | 1.174 | 0.000 |
O4 | 1.249 | -1.174 | 0.000 |
Cl5 | 1.249 | 1.765 | 0.000 |
Cl6 | -1.249 | -1.765 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5475 | 1.1609 | 2.3925 | 1.7376 | 2.7440 | C2 | 1.5475 | 2.3925 | 1.1609 | 2.7440 | 1.7376 | O3 | 1.1609 | 2.3925 | 3.4276 | 2.5664 | 2.9393 | O4 | 2.3925 | 1.1609 | 3.4276 | 2.9393 | 2.5664 | Cl5 | 1.7376 | 2.7440 | 2.5664 | 2.9393 | 4.3247 | Cl6 | 2.7440 | 1.7376 | 2.9393 | 2.5664 | 4.3247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.469 | C1 | C2 | Cl6 | 113.163 | |
C2 | C1 | O3 | 123.469 | C2 | C1 | Cl5 | 113.163 | |
O3 | C1 | Cl5 | 123.368 | O4 | C2 | Cl6 | 123.368 |