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 | -377.760803 |
Energy at 298.15K | -377.764994 |
HF Energy | -376.523457 |
Nuclear repulsion energy | 234.870762 |
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 | 3745 | 3525 | 0.00 | |||
2 | Ag | 1900 | 1788 | 0.00 | |||
3 | Ag | 1505 | 1416 | 0.00 | |||
4 | Ag | 1271 | 1196 | 0.00 | |||
5 | Ag | 853 | 802 | 0.00 | |||
6 | Ag | 578 | 544 | 0.00 | |||
7 | Ag | 420 | 395 | 0.00 | |||
8 | Au | 701 | 660 | 189.45 | |||
9 | Au | 481 | 452 | 53.30 | |||
10 | Au | 126 | 118 | 5.82 | |||
11 | Bg | 857 | 806 | 0.00 | |||
12 | Bg | 698 | 657 | 0.00 | |||
13 | Bu | 3750 | 3529 | 264.01 | |||
14 | Bu | 1908 | 1796 | 460.65 | |||
15 | Bu | 1380 | 1299 | 807.26 | |||
16 | Bu | 1241 | 1168 | 19.48 | |||
17 | Bu | 689 | 648 | 23.85 | |||
18 | Bu | 272 | 256 | 52.35 |
A | B | C |
---|---|---|
0.19478 | 0.12878 | 0.07753 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.766 | 0.000 |
C2 | 0.053 | -0.766 | 0.000 |
O3 | 1.120 | 1.373 | 0.000 |
O4 | -1.120 | -1.373 | 0.000 |
O5 | -1.120 | 1.314 | 0.000 |
O6 | 1.120 | -1.314 | 0.000 |
H7 | 1.792 | 0.674 | 0.000 |
H8 | -1.792 | -0.674 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5364 | 1.3213 | 2.3908 | 1.1994 | 2.3890 | 1.8475 | 2.2577 | C2 | 1.5364 | 2.3908 | 1.3213 | 2.3890 | 1.1994 | 2.2577 | 1.8475 | O3 | 1.3213 | 2.3908 | 3.5444 | 2.2413 | 2.6877 | 0.9693 | 3.5598 | O4 | 2.3908 | 1.3213 | 3.5444 | 2.6877 | 2.2413 | 3.5598 | 0.9693 | O5 | 1.1994 | 2.3890 | 2.2413 | 2.6877 | 3.4542 | 2.9817 | 2.0990 | O6 | 2.3890 | 1.1994 | 2.6877 | 2.2413 | 3.4542 | 2.0990 | 2.9817 | H7 | 1.8475 | 2.2577 | 0.9693 | 3.5598 | 2.9817 | 2.0990 | 3.8290 | H8 | 2.2577 | 1.8475 | 3.5598 | 0.9693 | 2.0990 | 2.9817 | 3.8290 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.356 | C1 | C2 | O6 | 121.179 | |
C1 | O3 | H7 | 106.511 | C2 | C1 | O3 | 113.356 | |
C2 | C1 | O5 | 121.179 | C2 | O4 | H8 | 106.511 | |
O3 | C1 | O5 | 125.464 | O4 | C2 | O6 | 125.464 |