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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -379.224935 |
| Energy at 298.15K | |
| HF Energy | -378.888081 |
| Nuclear repulsion energy | 235.437884 |
| 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 | 3150 | 3150 | 0.00 | |||
| 2 | Ag | 3139 | 3139 | 0.00 | |||
| 3 | Ag | 1737 | 1737 | 0.00 | |||
| 4 | Ag | 1502 | 1502 | 0.00 | |||
| 5 | Ag | 1432 | 1432 | 0.00 | |||
| 6 | Ag | 1278 | 1278 | 0.00 | |||
| 7 | Ag | 686 | 686 | 0.00 | |||
| 8 | Ag | 206 | 206 | 0.00 | |||
| 9 | Ag | 175 | 175 | 0.00 | |||
| 10 | Au | 1116 | 1116 | 76.68 | |||
| 11 | Au | 1001 | 1001 | 188.41 | |||
| 12 | Au | 185 | 185 | 7.56 | |||
| 13 | Au | 76 | 76 | 1.85 | |||
| 14 | Bg | 1088 | 1088 | 0.00 | |||
| 15 | Bg | 982 | 982 | 0.00 | |||
| 16 | Bg | 278 | 278 | 0.00 | |||
| 17 | Bu | 3266 | 3266 | 2094.09 | |||
| 18 | Bu | 3136 | 3136 | 462.13 | |||
| 19 | Bu | 1806 | 1806 | 692.10 | |||
| 20 | Bu | 1467 | 1467 | 0.32 | |||
| 21 | Bu | 1425 | 1425 | 55.41 | |||
| 22 | Bu | 1279 | 1279 | 320.59 | |||
| 23 | Bu | 720 | 720 | 44.68 | |||
| 24 | Bu | 278 | 278 | 68.80 |
| A | B | C |
|---|---|---|
| 0.19984 | 0.07679 | 0.05548 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.633 | -0.966 | 0.000 |
| C2 | -1.633 | 0.966 | 0.000 |
| O3 | 1.633 | 0.262 | 0.000 |
| O4 | -1.633 | -0.262 | 0.000 |
| O5 | 0.580 | -1.751 | 0.000 |
| O6 | -0.580 | 1.751 | 0.000 |
| H7 | 2.564 | -1.540 | 0.000 |
| H8 | -2.564 | 1.540 | 0.000 |
| H9 | 0.257 | 1.204 | 0.000 |
| H10 | -0.257 | -1.204 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.7950 | 1.2273 | 3.3418 | 1.3135 | 3.5043 | 1.0938 | 4.8886 | 2.5693 | 1.9049 | C2 | 3.7950 | 3.3418 | 1.2273 | 3.5043 | 1.3135 | 4.8886 | 1.0938 | 1.9049 | 2.5693 | O3 | 1.2273 | 3.3418 | 3.3084 | 2.2712 | 2.6681 | 2.0279 | 4.3880 | 1.6682 | 2.3913 | O4 | 3.3418 | 1.2273 | 3.3084 | 2.6681 | 2.2712 | 4.3880 | 2.0279 | 2.3913 | 1.6682 | O5 | 1.3135 | 3.5043 | 2.2712 | 2.6681 | 3.6891 | 1.9950 | 4.5518 | 2.9721 | 1.0000 | O6 | 3.5043 | 1.3135 | 2.6681 | 2.2712 | 3.6891 | 4.5518 | 1.9950 | 1.0000 | 2.9721 | H7 | 1.0938 | 4.8886 | 2.0279 | 4.3880 | 1.9950 | 4.5518 | 5.9823 | 3.5850 | 2.8408 | H8 | 4.8886 | 1.0938 | 4.3880 | 2.0279 | 4.5518 | 1.9950 | 5.9823 | 2.8408 | 3.5850 | H9 | 2.5693 | 1.9049 | 1.6682 | 2.3913 | 2.9721 | 1.0000 | 3.5850 | 2.8408 | 2.4612 | H10 | 1.9049 | 2.5693 | 2.3913 | 1.6682 | 1.0000 | 2.9721 | 2.8408 | 3.5850 | 2.4612 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 124.380 | C1 | O5 | H10 | 110.111 | |
| C2 | O4 | H10 | 124.380 | C2 | O6 | H9 | 110.111 | |
| O3 | C1 | O5 | 126.709 | O3 | C1 | H7 | 121.675 | |
| O3 | H9 | O6 | 178.799 | O4 | C2 | O6 | 126.709 | |
| O4 | C2 | H8 | 121.675 | O4 | H10 | O5 | 178.799 | |
| O5 | C1 | H7 | 111.616 | O6 | C2 | H8 | 111.616 |