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 | -1145.439043 |
Energy at 298.15K | -1145.439553 |
HF Energy | -1144.502786 |
Nuclear repulsion energy | 325.934264 |
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 | 1799 | 1709 | 0.00 | |||
2 | Ag | 1093 | 1039 | 0.00 | |||
3 | Ag | 622 | 591 | 0.00 | |||
4 | Ag | 437 | 416 | 0.00 | |||
5 | Ag | 295 | 280 | 0.00 | |||
6 | Au | 392 | 373 | 16.33 | |||
7 | Au | 29 | 28 | 0.54 | |||
8 | Bg | 731 | 694 | 0.00 | |||
9 | Bu | 1823 | 1732 | 345.42 | |||
10 | Bu | 779 | 740 | 550.22 | |||
11 | Bu | 506 | 481 | 8.08 | |||
12 | Bu | 211 | 201 | 4.51 |
A | B | C |
---|---|---|
0.16306 | 0.05014 | 0.03835 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.170 | 0.759 | 0.000 |
C2 | 0.170 | -0.759 | 0.000 |
O3 | -1.275 | 1.203 | 0.000 |
O4 | 1.275 | -1.203 | 0.000 |
Cl5 | 1.275 | 1.745 | 0.000 |
Cl6 | -1.275 | -1.745 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5558 | 1.1911 | 2.4367 | 1.7498 | 2.7373 | C2 | 1.5558 | 2.4367 | 1.1911 | 2.7373 | 1.7498 | O3 | 1.1911 | 2.4367 | 3.5061 | 2.6080 | 2.9477 | O4 | 2.4367 | 1.1911 | 3.5061 | 2.9477 | 2.6080 | Cl5 | 1.7498 | 2.7373 | 2.6080 | 2.9477 | 4.3230 | Cl6 | 2.7373 | 1.7498 | 2.9477 | 2.6080 | 4.3230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 124.490 | C1 | C2 | Cl6 | 111.671 | |
C2 | C1 | O3 | 124.490 | C2 | C1 | Cl5 | 111.671 | |
O3 | C1 | Cl5 | 123.839 | O4 | C2 | Cl6 | 123.839 |