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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -267.572440 |
| Energy at 298.15K | |
| HF Energy | -266.791008 |
| Nuclear repulsion energy | 194.541493 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3187 | 2991 | 16.76 | |||
| 2 | A | 3090 | 2900 | 13.19 | |||
| 3 | A | 3086 | 2895 | 93.42 | |||
| 4 | A | 1621 | 1521 | 5.66 | |||
| 5 | A | 1581 | 1483 | 1.42 | |||
| 6 | A | 1433 | 1345 | 10.91 | |||
| 7 | A | 1294 | 1214 | 5.20 | |||
| 8 | A | 1256 | 1179 | 75.82 | |||
| 9 | A | 1207 | 1133 | 100.12 | |||
| 10 | A | 1185 | 1112 | 50.65 | |||
| 11 | A | 1010 | 948 | 0.71 | |||
| 12 | A | 992 | 931 | 6.87 | |||
| 13 | A | 749 | 703 | 0.24 | |||
| 14 | A | 285 | 268 | 0.86 | |||
| 15 | B | 3193 | 2996 | 35.08 | |||
| 16 | B | 3136 | 2942 | 63.87 | |||
| 17 | B | 3094 | 2903 | 62.65 | |||
| 18 | B | 1574 | 1477 | 1.44 | |||
| 19 | B | 1478 | 1387 | 10.73 | |||
| 20 | B | 1382 | 1297 | 0.02 | |||
| 21 | B | 1267 | 1189 | 4.50 | |||
| 22 | B | 1193 | 1119 | 24.33 | |||
| 23 | B | 1146 | 1075 | 36.76 | |||
| 24 | B | 1007 | 945 | 48.64 | |||
| 25 | B | 943 | 885 | 24.93 | |||
| 26 | B | 660 | 619 | 5.18 | |||
| 27 | B | 13i | 12i | 19.99 |
| A | B | C |
|---|---|---|
| 0.25986 | 0.25475 | 0.14412 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.203 |
| C2 | -0.287 | 0.706 | -0.944 |
| C3 | 0.287 | -0.706 | -0.944 |
| O4 | 0.000 | 1.144 | 0.375 |
| O5 | 0.000 | -1.144 | 0.375 |
| H6 | 0.897 | 0.037 | 1.835 |
| H7 | -0.897 | -0.037 | 1.835 |
| H8 | -1.369 | 0.696 | -1.138 |
| H9 | 1.369 | -0.696 | -1.138 |
| H10 | -0.200 | -1.386 | -1.647 |
| H11 | 0.200 | 1.386 | -1.647 |
| C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.2785 | 2.2785 | 1.4126 | 1.4126 | 1.0982 | 1.0982 | 2.7997 | 2.7997 | 3.1755 | 3.1755 | C2 | 2.2785 | 1.5249 | 1.4193 | 2.2908 | 3.0944 | 2.9410 | 1.0991 | 2.1786 | 2.2089 | 1.0924 | C3 | 2.2785 | 1.5249 | 2.2908 | 1.4193 | 2.9410 | 3.0944 | 2.1786 | 1.0991 | 1.0924 | 2.2089 | O4 | 1.4126 | 1.4193 | 2.2908 | 2.2890 | 2.0404 | 2.0818 | 2.0892 | 2.7476 | 3.2453 | 2.0463 | O5 | 1.4126 | 2.2908 | 1.4193 | 2.2890 | 2.0818 | 2.0404 | 2.7476 | 2.0892 | 2.0463 | 3.2453 | H6 | 1.0982 | 3.0944 | 2.9410 | 2.0404 | 2.0818 | 1.7961 | 3.7959 | 3.0982 | 3.9186 | 3.7989 | H7 | 1.0982 | 2.9410 | 3.0944 | 2.0818 | 2.0404 | 1.7961 | 3.0982 | 3.7959 | 3.7989 | 3.9186 | H8 | 2.7997 | 1.0991 | 2.1786 | 2.0892 | 2.7476 | 3.7959 | 3.0982 | 3.0714 | 2.4412 | 1.7880 | H9 | 2.7997 | 2.1786 | 1.0991 | 2.7476 | 2.0892 | 3.0982 | 3.7959 | 3.0714 | 1.7880 | 2.4412 | H10 | 3.1755 | 2.2089 | 1.0924 | 3.2453 | 2.0463 | 3.9186 | 3.7989 | 2.4412 | 1.7880 | 2.8004 | H11 | 3.1755 | 1.0924 | 2.2089 | 2.0463 | 3.2453 | 3.7989 | 3.9186 | 1.7880 | 2.4412 | 2.8004 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C2 | 107.135 | C1 | O5 | C3 | 107.135 | |
| C2 | C3 | O5 | 102.107 | C2 | C3 | H9 | 111.213 | |
| C2 | C3 | H10 | 114.099 | C3 | C2 | O4 | 102.107 | |
| C3 | C2 | H8 | 111.213 | C3 | C2 | H11 | 114.099 | |
| O4 | C1 | O5 | 108.230 | O4 | C1 | H6 | 108.053 | |
| O4 | C1 | H7 | 111.402 | O4 | C2 | H8 | 111.472 | |
| O4 | C2 | H11 | 108.412 | O5 | C1 | H6 | 111.402 | |
| O5 | C1 | H7 | 108.053 | O5 | C3 | H9 | 111.472 | |
| O5 | C3 | H10 | 108.412 | H6 | C1 | H7 | 109.714 | |
| H8 | C2 | H11 | 109.352 | H9 | C3 | H10 | 109.352 |