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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 | -229.498908 |
| Energy at 298.15K | -229.505898 |
| Nuclear repulsion energy | 133.556706 |
| 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 | 3245 | 3039 | 0.00 | |||
| 2 | Ag | 3117 | 2920 | 0.00 | |||
| 3 | Ag | 1581 | 1480 | 0.00 | |||
| 4 | Ag | 1499 | 1404 | 0.00 | |||
| 5 | Ag | 1279 | 1198 | 0.00 | |||
| 6 | Ag | 1099 | 1030 | 0.00 | |||
| 7 | Ag | 832 | 779 | 0.00 | |||
| 8 | Ag | 487 | 456 | 0.00 | |||
| 9 | Au | 3212 | 3008 | 78.52 | |||
| 10 | Au | 1524 | 1427 | 6.71 | |||
| 11 | Au | 1200 | 1124 | 2.42 | |||
| 12 | Au | 217 | 203 | 3.21 | |||
| 13 | Au | 16 | 15 | 11.91 | |||
| 14 | Bg | 3211 | 3007 | 0.00 | |||
| 15 | Bg | 1524 | 1428 | 0.00 | |||
| 16 | Bg | 1206 | 1130 | 0.00 | |||
| 17 | Bg | 272 | 254 | 0.00 | |||
| 18 | Bu | 3245 | 3039 | 31.67 | |||
| 19 | Bu | 3116 | 2918 | 72.66 | |||
| 20 | Bu | 1575 | 1475 | 19.16 | |||
| 21 | Bu | 1491 | 1397 | 11.33 | |||
| 22 | Bu | 1194 | 1118 | 8.30 | |||
| 23 | Bu | 1086 | 1017 | 92.44 | |||
| 24 | Bu | 307 | 287 | 12.93 |
| A | B | C |
|---|---|---|
| 1.02402 | 0.15390 | 0.14098 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.450 | 0.587 | 0.000 |
| O2 | 0.450 | -0.587 | 0.000 |
| C3 | 0.450 | 1.683 | 0.000 |
| C4 | -0.450 | -1.683 | 0.000 |
| H5 | -0.192 | 2.561 | 0.000 |
| H6 | 1.076 | 1.675 | 0.892 |
| H7 | 1.076 | 1.675 | -0.892 |
| H8 | 0.192 | -2.561 | 0.000 |
| H9 | -1.076 | -1.675 | 0.892 |
| H10 | -1.076 | -1.675 | -0.892 |
| O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4789 | 1.4185 | 2.2692 | 1.9912 | 2.0761 | 2.0761 | 3.2123 | 2.5102 | 2.5102 | O2 | 1.4789 | 2.2692 | 1.4185 | 3.2123 | 2.5102 | 2.5102 | 1.9912 | 2.0761 | 2.0761 | C3 | 1.4185 | 2.2692 | 3.4837 | 1.0878 | 1.0901 | 1.0901 | 4.2514 | 3.7944 | 3.7944 | C4 | 2.2692 | 1.4185 | 3.4837 | 4.2514 | 3.7944 | 3.7944 | 1.0878 | 1.0901 | 1.0901 | H5 | 1.9912 | 3.2123 | 1.0878 | 4.2514 | 1.7860 | 1.7860 | 5.1361 | 4.4179 | 4.4179 | H6 | 2.0761 | 2.5102 | 1.0901 | 3.7944 | 1.7860 | 1.7847 | 4.4179 | 3.9812 | 4.3629 | H7 | 2.0761 | 2.5102 | 1.0901 | 3.7944 | 1.7860 | 1.7847 | 4.4179 | 4.3629 | 3.9812 | H8 | 3.2123 | 1.9912 | 4.2514 | 1.0878 | 5.1361 | 4.4179 | 4.4179 | 1.7860 | 1.7860 | H9 | 2.5102 | 2.0761 | 3.7944 | 1.0901 | 4.4179 | 3.9812 | 4.3629 | 1.7860 | 1.7847 | H10 | 2.5102 | 2.0761 | 3.7944 | 1.0901 | 4.4179 | 4.3629 | 3.9812 | 1.7860 | 1.7847 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | C4 | 103.091 | O1 | C3 | H5 | 104.433 | |
| O1 | C3 | H6 | 111.026 | O1 | C3 | H7 | 111.026 | |
| O2 | O1 | C3 | 103.091 | O2 | C4 | H8 | 104.433 | |
| O2 | C4 | H9 | 111.026 | O2 | C4 | H10 | 111.026 | |
| H5 | C3 | H6 | 110.179 | H5 | C3 | H7 | 110.179 | |
| H6 | C3 | H7 | 109.885 | H8 | C4 | H9 | 110.179 | |
| H8 | C4 | H10 | 110.179 | H9 | C4 | H10 | 109.885 |