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 | -229.659983 |
Energy at 298.15K | |
Nuclear repulsion energy | 133.547544 |
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 | 3148 | 3052 | ||||
2 | Ag | 3032 | 2940 | ||||
3 | Ag | 1537 | 1490 | ||||
4 | Ag | 1470 | 1426 | ||||
5 | Ag | 1268 | 1230 | ||||
6 | Ag | 1088 | 1055 | ||||
7 | Ag | 798 | 774 | ||||
8 | Ag | 485 | 471 | ||||
9 | Au | 3106 | 3011 | ||||
10 | Au | 1469 | 1425 | ||||
11 | Au | 1184 | 1148 | ||||
12 | Au | 204 | 198 | ||||
13 | Au | 53i | 52i | ||||
14 | Bg | 3105 | 3011 | ||||
15 | Bg | 1469 | 1424 | ||||
16 | Bg | 1192 | 1156 | ||||
17 | Bg | 261 | 253 | ||||
18 | Bu | 3148 | 3052 | ||||
19 | Bu | 3029 | 2938 | ||||
20 | Bu | 1531 | 1484 | ||||
21 | Bu | 1462 | 1418 | ||||
22 | Bu | 1180 | 1144 | ||||
23 | Bu | 1076 | 1043 | ||||
24 | Bu | 306 | 296 |
A | B | C |
---|---|---|
1.03307 | 0.15346 | 0.14089 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.445 | 0.585 | 0.000 |
O2 | 0.445 | -0.585 | 0.000 |
C3 | 0.445 | 1.685 | 0.000 |
C4 | -0.445 | -1.685 | 0.000 |
H5 | -0.205 | 2.566 | 0.000 |
H6 | 1.076 | 1.683 | 0.899 |
H7 | 1.076 | 1.683 | -0.899 |
H8 | 0.205 | -2.566 | 0.000 |
H9 | -1.076 | -1.683 | 0.899 |
H10 | -1.076 | -1.683 | -0.899 |
O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4699 | 1.4160 | 2.2701 | 1.9961 | 2.0801 | 2.0801 | 3.2174 | 2.5190 | 2.5190 | O2 | 1.4699 | 2.2701 | 1.4160 | 3.2174 | 2.5190 | 2.5190 | 1.9961 | 2.0801 | 2.0801 | C3 | 1.4160 | 2.2701 | 3.4866 | 1.0950 | 1.0979 | 1.0979 | 4.2585 | 3.8032 | 3.8032 | C4 | 2.2701 | 1.4160 | 3.4866 | 4.2585 | 3.8032 | 3.8032 | 1.0950 | 1.0979 | 1.0979 | H5 | 1.9961 | 3.2174 | 1.0950 | 4.2585 | 1.7971 | 1.7971 | 5.1490 | 4.4293 | 4.4293 | H6 | 2.0801 | 2.5190 | 1.0979 | 3.8032 | 1.7971 | 1.7981 | 4.4293 | 3.9938 | 4.3799 | H7 | 2.0801 | 2.5190 | 1.0979 | 3.8032 | 1.7971 | 1.7981 | 4.4293 | 4.3799 | 3.9938 | H8 | 3.2174 | 1.9961 | 4.2585 | 1.0950 | 5.1490 | 4.4293 | 4.4293 | 1.7971 | 1.7971 | H9 | 2.5190 | 2.0801 | 3.8032 | 1.0979 | 4.4293 | 3.9938 | 4.3799 | 1.7971 | 1.7981 | H10 | 2.5190 | 2.0801 | 3.8032 | 1.0979 | 4.4293 | 4.3799 | 3.9938 | 1.7971 | 1.7981 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 103.725 | O1 | C3 | H5 | 104.576 | |
O1 | C3 | H6 | 111.038 | O1 | C3 | H7 | 111.038 | |
O2 | O1 | C3 | 103.725 | O2 | C4 | H8 | 104.576 | |
O2 | C4 | H9 | 111.038 | O2 | C4 | H10 | 111.038 | |
H5 | C3 | H6 | 110.065 | H5 | C3 | H7 | 110.065 | |
H6 | C3 | H7 | 109.945 | H8 | C4 | H9 | 110.065 | |
H8 | C4 | H10 | 110.065 | H9 | C4 | H10 | 109.945 |