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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 | -377.408432 |
| Energy at 298.15K | -377.412589 |
| HF Energy | -376.403873 |
| Nuclear repulsion energy | 233.363249 |
| 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 | 3665 | 3483 | 0.00 | |||
| 2 | Ag | 1844 | 1753 | 0.00 | |||
| 3 | Ag | 1499 | 1425 | 0.00 | |||
| 4 | Ag | 1249 | 1187 | 0.00 | |||
| 5 | Ag | 841 | 799 | 0.00 | |||
| 6 | Ag | 574 | 546 | 0.00 | |||
| 7 | Ag | 409 | 389 | 0.00 | |||
| 8 | Au | 719 | 683 | 186.02 | |||
| 9 | Au | 467 | 444 | 47.31 | |||
| 10 | Au | 137 | 130 | 4.69 | |||
| 11 | Bg | 836 | 794 | 0.00 | |||
| 12 | Bg | 716 | 681 | 0.00 | |||
| 13 | Bu | 3671 | 3489 | 288.72 | |||
| 14 | Bu | 1867 | 1774 | 340.62 | |||
| 15 | Bu | 1373 | 1305 | 786.61 | |||
| 16 | Bu | 1228 | 1167 | 9.23 | |||
| 17 | Bu | 673 | 639 | 22.87 | |||
| 18 | Bu | 261 | 248 | 54.38 |
| A | B | C |
|---|---|---|
| 0.19094 | 0.12817 | 0.07669 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.767 | 0.000 |
| C2 | 0.053 | -0.767 | 0.000 |
| O3 | 1.132 | 1.370 | 0.000 |
| O4 | -1.132 | -1.370 | 0.000 |
| O5 | -1.132 | 1.327 | 0.000 |
| O6 | 1.132 | -1.327 | 0.000 |
| H7 | 1.780 | 0.635 | 0.000 |
| H8 | -1.780 | -0.635 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5384 | 1.3296 | 2.3945 | 1.2159 | 2.4065 | 1.8377 | 2.2248 | C2 | 1.5384 | 2.3945 | 1.3296 | 2.4065 | 1.2159 | 2.2248 | 1.8377 | O3 | 1.3296 | 2.3945 | 3.5548 | 2.2650 | 2.6972 | 0.9797 | 3.5358 | O4 | 2.3945 | 1.3296 | 3.5548 | 2.6972 | 2.2650 | 3.5358 | 0.9797 | O5 | 1.2159 | 2.4065 | 2.2650 | 2.6972 | 3.4890 | 2.9934 | 2.0663 | O6 | 2.4065 | 1.2159 | 2.6972 | 2.2650 | 3.4890 | 2.0663 | 2.9934 | H7 | 1.8377 | 2.2248 | 0.9797 | 3.5358 | 2.9934 | 2.0663 | 3.7799 | H8 | 2.2248 | 1.8377 | 3.5358 | 0.9797 | 2.0663 | 2.9934 | 3.7799 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.010 | C1 | C2 | O6 | 121.356 | |
| C1 | O3 | H7 | 104.435 | C2 | C1 | O3 | 113.010 | |
| C2 | C1 | O5 | 121.356 | C2 | O4 | H8 | 104.435 | |
| O3 | C1 | O5 | 125.634 | O4 | C2 | O6 | 125.634 |