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 | -377.439442 |
Energy at 298.15K | -377.443565 |
HF Energy | -376.404093 |
Nuclear repulsion energy | 232.956168 |
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 | 3670 | 3592 | ||||
2 | Ag | 1861 | 1821 | ||||
3 | Ag | 1497 | 1466 | ||||
4 | Ag | 1255 | 1229 | ||||
5 | Ag | 835 | 817 | ||||
6 | Ag | 569 | 557 | ||||
7 | Ag | 408 | 400 | ||||
8 | Au | 702 | 687 | ||||
9 | Au | 463 | 454 | ||||
10 | Au | 134 | 131 | ||||
11 | Bg | 825 | 807 | ||||
12 | Bg | 699 | 684 | ||||
13 | Bu | 3675 | 3597 | ||||
14 | Bu | 1869 | 1830 | ||||
15 | Bu | 1380 | 1350 | ||||
16 | Bu | 1220 | 1194 | ||||
17 | Bu | 669 | 655 | ||||
18 | Bu | 261 | 255 |
A | B | C |
---|---|---|
0.19071 | 0.12734 | 0.07636 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.771 | 0.000 |
C2 | 0.053 | -0.771 | 0.000 |
O3 | 1.133 | 1.379 | 0.000 |
O4 | -1.133 | -1.379 | 0.000 |
O5 | -1.133 | 1.325 | 0.000 |
O6 | 1.133 | -1.325 | 0.000 |
H7 | 1.788 | 0.650 | 0.000 |
H8 | -1.788 | -0.650 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5448 | 1.3333 | 2.4056 | 1.2139 | 2.4083 | 1.8448 | 2.2421 | C2 | 1.5448 | 2.4056 | 1.3333 | 2.4083 | 1.2139 | 2.2421 | 1.8448 | O3 | 1.3333 | 2.4056 | 3.5697 | 2.2667 | 2.7044 | 0.9795 | 3.5565 | O4 | 2.4056 | 1.3333 | 3.5697 | 2.7044 | 2.2667 | 3.5565 | 0.9795 | O5 | 1.2139 | 2.4083 | 2.2667 | 2.7044 | 3.4872 | 2.9976 | 2.0813 | O6 | 2.4083 | 1.2139 | 2.7044 | 2.2667 | 3.4872 | 2.0813 | 2.9976 | H7 | 1.8448 | 2.2421 | 0.9795 | 3.5565 | 2.9976 | 2.0813 | 3.8045 | H8 | 2.2421 | 1.8448 | 3.5565 | 0.9795 | 2.0813 | 2.9976 | 3.8045 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.199 | C1 | C2 | O6 | 121.149 | |
C1 | O3 | H7 | 104.776 | C2 | C1 | O3 | 113.199 | |
C2 | C1 | O5 | 121.149 | C2 | O4 | H8 | 104.776 | |
O3 | C1 | O5 | 125.652 | O4 | C2 | O6 | 125.652 |