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 | -374.955273 |
Energy at 298.15K | -374.959289 |
HF Energy | -374.235660 |
Nuclear repulsion energy | 228.034570 |
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 | 3387 | 3285 | ||||
2 | Ag | 1681 | 1630 | ||||
3 | Ag | 1363 | 1322 | ||||
4 | Ag | 1173 | 1138 | ||||
5 | Ag | 733 | 711 | ||||
6 | Ag | 550 | 533 | ||||
7 | Ag | 398 | 386 | ||||
8 | Au | 701 | 679 | ||||
9 | Au | 449 | 436 | ||||
10 | Au | 161 | 156 | ||||
11 | Bg | 782 | 759 | ||||
12 | Bg | 697 | 676 | ||||
13 | Bu | 3388 | 3286 | ||||
14 | Bu | 1722 | 1670 | ||||
15 | Bu | 1285 | 1247 | ||||
16 | Bu | 1137 | 1103 | ||||
17 | Bu | 639 | 620 | ||||
18 | Bu | 253 | 246 |
A | B | C |
---|---|---|
0.17988 | 0.12447 | 0.07357 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.060 | 0.775 | 0.000 |
C2 | 0.060 | -0.775 | 0.000 |
O3 | 1.165 | 1.388 | 0.000 |
O4 | -1.165 | -1.388 | 0.000 |
O5 | -1.165 | 1.350 | 0.000 |
O6 | 1.165 | -1.350 | 0.000 |
H7 | 1.859 | 0.663 | 0.000 |
H8 | -1.859 | -0.663 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5556 | 1.3694 | 2.4295 | 1.2458 | 2.4532 | 1.9225 | 2.3039 | C2 | 1.5556 | 2.4295 | 1.3694 | 2.4532 | 1.2458 | 2.3039 | 1.9225 | O3 | 1.3694 | 2.4295 | 3.6242 | 2.3305 | 2.7380 | 1.0040 | 3.6543 | O4 | 2.4295 | 1.3694 | 3.6242 | 2.7380 | 2.3305 | 3.6543 | 1.0040 | O5 | 1.2458 | 2.4532 | 2.3305 | 2.7380 | 3.5665 | 3.1016 | 2.1293 | O6 | 2.4532 | 1.2458 | 2.7380 | 2.3305 | 3.5665 | 2.1293 | 3.1016 | H7 | 1.9225 | 2.3039 | 1.0040 | 3.6543 | 3.1016 | 2.1293 | 3.9482 | H8 | 2.3039 | 1.9225 | 3.6543 | 1.0040 | 2.1293 | 3.1016 | 3.9482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.164 | C1 | C2 | O6 | 121.867 | |
C1 | O3 | H7 | 107.194 | C2 | C1 | O3 | 112.164 | |
C2 | C1 | O5 | 121.867 | C2 | O4 | H8 | 107.194 | |
O3 | C1 | O5 | 125.968 | O4 | C2 | O6 | 125.968 |