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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -268.970441 |
| Energy at 298.15K | -268.980113 |
| Nuclear repulsion energy | 199.397865 |
| 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 | 3202 | 3037 | 4.44 | |||
| 2 | A | 3138 | 2977 | 65.06 | |||
| 3 | A | 3062 | 2904 | 58.04 | |||
| 4 | A | 3053 | 2896 | 20.04 | |||
| 5 | A | 1544 | 1465 | 4.59 | |||
| 6 | A | 1522 | 1443 | 0.06 | |||
| 7 | A | 1504 | 1427 | 5.30 | |||
| 8 | A | 1491 | 1415 | 0.31 | |||
| 9 | A | 1364 | 1294 | 0.68 | |||
| 10 | A | 1236 | 1172 | 42.85 | |||
| 11 | A | 1203 | 1141 | 18.56 | |||
| 12 | A | 1172 | 1112 | 63.64 | |||
| 13 | A | 965 | 916 | 4.76 | |||
| 14 | A | 618 | 586 | 6.15 | |||
| 15 | A | 330 | 313 | 5.26 | |||
| 16 | A | 162 | 154 | 0.80 | |||
| 17 | A | 87 | 82 | 1.69 | |||
| 18 | B | 3201 | 3037 | 41.40 | |||
| 19 | B | 3138 | 2976 | 8.41 | |||
| 20 | B | 3126 | 2966 | 48.79 | |||
| 21 | B | 3054 | 2897 | 96.52 | |||
| 22 | B | 1536 | 1457 | 6.54 | |||
| 23 | B | 1513 | 1435 | 4.18 | |||
| 24 | B | 1503 | 1426 | 7.68 | |||
| 25 | B | 1452 | 1378 | 16.84 | |||
| 26 | B | 1272 | 1206 | 17.99 | |||
| 27 | B | 1200 | 1138 | 5.58 | |||
| 28 | B | 1194 | 1133 | 222.83 | |||
| 29 | B | 1101 | 1044 | 107.64 | |||
| 30 | B | 986 | 935 | 61.97 | |||
| 31 | B | 465 | 441 | 4.42 | |||
| 32 | B | 242 | 229 | 18.65 | |||
| 33 | B | 113 | 107 | 2.01 |
| A | B | C |
|---|---|---|
| 0.34271 | 0.11083 | 0.10456 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.925 |
| H2 | -0.705 | 0.564 | 1.548 |
| H3 | 0.705 | -0.564 | 1.548 |
| O4 | 0.792 | 0.863 | 0.161 |
| O5 | -0.792 | -0.863 | 0.161 |
| C6 | 0.000 | 1.792 | -0.560 |
| C7 | 0.000 | -1.792 | -0.560 |
| H8 | 0.689 | 2.442 | -1.099 |
| H9 | -0.689 | -2.442 | -1.099 |
| H10 | -0.662 | 1.289 | -1.271 |
| H11 | -0.610 | 2.397 | 0.123 |
| H12 | 0.662 | -1.289 | -1.271 |
| H13 | 0.610 | -2.397 | 0.123 |
| C1 | H2 | H3 | O4 | O5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0967 | 1.0967 | 1.3983 | 1.3983 | 2.3274 | 2.3274 | 3.2452 | 3.2452 | 2.6310 | 2.6004 | 2.6310 | 2.6004 | H2 | 1.0967 | 1.8056 | 2.0624 | 1.9914 | 2.5397 | 3.2387 | 3.5319 | 4.0044 | 2.9108 | 2.3241 | 3.6396 | 3.5392 | H3 | 1.0967 | 1.8056 | 1.9914 | 2.0624 | 3.2387 | 2.5397 | 4.0044 | 3.5319 | 3.6396 | 3.5392 | 2.9108 | 2.3241 | O4 | 1.3983 | 2.0624 | 1.9914 | 2.3423 | 1.4176 | 2.8627 | 2.0222 | 3.8341 | 2.0847 | 2.0784 | 2.5879 | 3.2657 | O5 | 1.3983 | 1.9914 | 2.0624 | 2.3423 | 2.8627 | 1.4176 | 3.8341 | 2.0222 | 2.5879 | 3.2657 | 2.0847 | 2.0784 | C6 | 2.3274 | 2.5397 | 3.2387 | 1.4176 | 2.8627 | 3.5835 | 1.0894 | 4.3227 | 1.0940 | 1.0981 | 3.2300 | 4.2881 | C7 | 2.3274 | 3.2387 | 2.5397 | 2.8627 | 1.4176 | 3.5835 | 4.3227 | 1.0894 | 3.2300 | 4.2881 | 1.0940 | 1.0981 | H8 | 3.2452 | 3.5319 | 4.0044 | 2.0222 | 3.8341 | 1.0894 | 4.3227 | 5.0740 | 1.7846 | 1.7837 | 3.7344 | 4.9915 | H9 | 3.2452 | 4.0044 | 3.5319 | 3.8341 | 2.0222 | 4.3227 | 1.0894 | 5.0740 | 3.7344 | 4.9915 | 1.7846 | 1.7837 | H10 | 2.6310 | 2.9108 | 3.6396 | 2.0847 | 2.5879 | 1.0940 | 3.2300 | 1.7846 | 3.7344 | 1.7820 | 2.8979 | 4.1411 | H11 | 2.6004 | 2.3241 | 3.5392 | 2.0784 | 3.2657 | 1.0981 | 4.2881 | 1.7837 | 4.9915 | 1.7820 | 4.1411 | 4.9474 | H12 | 2.6310 | 3.6396 | 2.9108 | 2.5879 | 2.0847 | 3.2300 | 1.0940 | 3.7344 | 1.7846 | 2.8979 | 4.1411 | 1.7820 | H13 | 2.6004 | 3.5392 | 2.3241 | 3.2657 | 2.0784 | 4.2881 | 1.0981 | 4.9915 | 1.7837 | 4.1411 | 4.9474 | 1.7820 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C6 | 111.485 | C1 | O5 | C7 | 111.485 | |
| H2 | C1 | H3 | 110.808 | H2 | C1 | O4 | 110.924 | |
| H2 | C1 | O5 | 105.268 | H3 | C1 | O4 | 105.268 | |
| H3 | C1 | O5 | 110.924 | O4 | C1 | O5 | 113.761 | |
| O4 | C6 | H8 | 106.805 | O4 | C6 | H10 | 111.557 | |
| O4 | C6 | H11 | 110.774 | O5 | C7 | H9 | 106.805 | |
| O5 | C7 | H12 | 111.557 | O5 | C7 | H13 | 110.774 | |
| H8 | C6 | H10 | 109.649 | H8 | C6 | H11 | 109.254 | |
| H9 | C7 | H12 | 109.649 | H9 | C7 | H13 | 109.254 | |
| H10 | C6 | H11 | 108.764 | H12 | C7 | H13 | 108.764 |