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 | -376.909395 |
Energy at 298.15K | -376.913192 |
HF Energy | -376.232063 |
Nuclear repulsion energy | 225.546744 |
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 | 3571 | 3447 | 0.00 | |||
2 | Ag | 1636 | 1579 | 0.00 | |||
3 | Ag | 1315 | 1270 | 0.00 | |||
4 | Ag | 1169 | 1129 | 0.00 | |||
5 | Ag | 750 | 724 | 0.00 | |||
6 | Ag | 536 | 517 | 0.00 | |||
7 | Ag | 391 | 378 | 0.00 | |||
8 | Au | 643 | 621 | 363.97 | |||
9 | Au | 431 | 416 | 79.12 | |||
10 | Au | 114 | 110 | 5.48 | |||
11 | Bg | 768 | 742 | 0.00 | |||
12 | Bg | 629 | 607 | 0.00 | |||
13 | Bu | 3571 | 3447 | 234.13 | |||
14 | Bu | 1671 | 1613 | 236.83 | |||
15 | Bu | 1234 | 1192 | 725.35 | |||
16 | Bu | 1105 | 1067 | 180.40 | |||
17 | Bu | 619 | 598 | 23.89 | |||
18 | Bu | 251 | 242 | 51.85 |
A | B | C |
---|---|---|
0.17951 | 0.11919 | 0.07163 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.056 | 0.782 | 0.000 |
C2 | 0.056 | -0.782 | 0.000 |
O3 | 1.164 | 1.427 | 0.000 |
O4 | -1.164 | -1.427 | 0.000 |
O5 | -1.164 | 1.369 | 0.000 |
O6 | 1.164 | -1.369 | 0.000 |
H7 | 1.925 | 0.790 | 0.000 |
H8 | -1.925 | -0.790 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5677 | 1.3801 | 2.4719 | 1.2547 | 2.4728 | 1.9802 | 2.4425 | C2 | 1.5677 | 2.4719 | 1.3801 | 2.4728 | 1.2547 | 2.4425 | 1.9802 | O3 | 1.3801 | 2.4719 | 3.6841 | 2.3295 | 2.7964 | 0.9918 | 3.8027 | O4 | 2.4719 | 1.3801 | 3.6841 | 2.7964 | 2.3295 | 3.8027 | 0.9918 | O5 | 1.2547 | 2.4728 | 2.3295 | 2.7964 | 3.5945 | 3.1428 | 2.2894 | O6 | 2.4728 | 1.2547 | 2.7964 | 2.3295 | 3.5945 | 2.2894 | 3.1428 | H7 | 1.9802 | 2.4425 | 0.9918 | 3.8027 | 3.1428 | 2.2894 | 4.1613 | H8 | 2.4425 | 1.9802 | 3.8027 | 0.9918 | 2.2894 | 3.1428 | 4.1613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.822 | C1 | C2 | O6 | 121.964 | |
C1 | O3 | H7 | 112.164 | C2 | C1 | O3 | 113.822 | |
C2 | C1 | O5 | 121.964 | C2 | O4 | H8 | 112.164 | |
O3 | C1 | O5 | 124.214 | O4 | C2 | O6 | 124.214 |