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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 | -268.784192 |
| Energy at 298.15K | -268.793911 |
| Nuclear repulsion energy | 199.332523 |
| 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 | 3256 | 3042 | 2.75 | |||
| 2 | A | 3196 | 2987 | 62.06 | |||
| 3 | A | 3104 | 2901 | 3.21 | |||
| 4 | A | 3096 | 2893 | 72.15 | |||
| 5 | A | 1582 | 1478 | 3.37 | |||
| 6 | A | 1564 | 1462 | 0.10 | |||
| 7 | A | 1549 | 1447 | 3.89 | |||
| 8 | A | 1515 | 1416 | 1.77 | |||
| 9 | A | 1363 | 1274 | 0.85 | |||
| 10 | A | 1242 | 1160 | 42.83 | |||
| 11 | A | 1211 | 1132 | 17.93 | |||
| 12 | A | 1178 | 1100 | 69.73 | |||
| 13 | A | 962 | 899 | 3.28 | |||
| 14 | A | 621 | 580 | 5.73 | |||
| 15 | A | 324 | 303 | 5.90 | |||
| 16 | A | 168 | 157 | 0.61 | |||
| 17 | A | 97 | 91 | 1.67 | |||
| 18 | B | 3255 | 3042 | 44.05 | |||
| 19 | B | 3196 | 2986 | 10.32 | |||
| 20 | B | 3170 | 2962 | 48.40 | |||
| 21 | B | 3103 | 2899 | 85.14 | |||
| 22 | B | 1573 | 1470 | 5.35 | |||
| 23 | B | 1550 | 1448 | 1.16 | |||
| 24 | B | 1532 | 1432 | 4.45 | |||
| 25 | B | 1459 | 1363 | 22.80 | |||
| 26 | B | 1282 | 1198 | 15.92 | |||
| 27 | B | 1210 | 1131 | 28.94 | |||
| 28 | B | 1200 | 1121 | 180.86 | |||
| 29 | B | 1112 | 1039 | 109.39 | |||
| 30 | B | 982 | 918 | 59.70 | |||
| 31 | B | 467 | 437 | 5.42 | |||
| 32 | B | 246 | 230 | 21.21 | |||
| 33 | B | 130 | 121 | 2.18 |
| A | B | C |
|---|---|---|
| 0.33105 | 0.11301 | 0.10519 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.950 |
| H2 | -0.706 | 0.557 | 1.571 |
| H3 | 0.706 | -0.557 | 1.571 |
| O4 | 0.792 | 0.867 | 0.182 |
| O5 | -0.792 | -0.867 | 0.182 |
| C6 | 0.000 | 1.765 | -0.587 |
| C7 | 0.000 | -1.765 | -0.587 |
| H8 | 0.691 | 2.427 | -1.098 |
| H9 | -0.691 | -2.427 | -1.098 |
| H10 | -0.612 | 1.235 | -1.315 |
| H11 | -0.656 | 2.354 | 0.059 |
| H12 | 0.612 | -1.235 | -1.315 |
| H13 | 0.656 | -2.354 | 0.059 |
| C1 | H2 | H3 | O4 | O5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0930 | 1.0930 | 1.4032 | 1.4032 | 2.3400 | 2.3400 | 3.2498 | 3.2498 | 2.6511 | 2.6011 | 2.6511 | 2.6011 | H2 | 1.0930 | 1.7994 | 2.0666 | 1.9911 | 2.5712 | 3.2473 | 3.5454 | 4.0035 | 2.9656 | 2.3486 | 3.6434 | 3.5520 | H3 | 1.0930 | 1.7994 | 1.9911 | 2.0666 | 3.2473 | 2.5712 | 4.0035 | 3.5454 | 3.6434 | 3.5520 | 2.9656 | 2.3486 | O4 | 1.4032 | 2.0666 | 1.9911 | 2.3482 | 1.4229 | 2.8533 | 2.0205 | 3.8317 | 2.0846 | 2.0796 | 2.5859 | 3.2259 | O5 | 1.4032 | 1.9911 | 2.0666 | 2.3482 | 2.8533 | 1.4229 | 3.8317 | 2.0205 | 2.5859 | 3.2259 | 2.0846 | 2.0796 | C6 | 2.3400 | 2.5712 | 3.2473 | 1.4229 | 2.8533 | 3.5294 | 1.0849 | 4.2785 | 1.0888 | 1.0929 | 3.1464 | 4.2205 | C7 | 2.3400 | 3.2473 | 2.5712 | 2.8533 | 1.4229 | 3.5294 | 4.2785 | 1.0849 | 3.1464 | 4.2205 | 1.0888 | 1.0929 | H8 | 3.2498 | 3.5454 | 4.0035 | 2.0205 | 3.8317 | 1.0849 | 4.2785 | 5.0460 | 1.7788 | 1.7771 | 3.6684 | 4.9190 | H9 | 3.2498 | 4.0035 | 3.5454 | 3.8317 | 2.0205 | 4.2785 | 1.0849 | 5.0460 | 3.6684 | 4.9190 | 1.7788 | 1.7771 | H10 | 2.6511 | 2.9656 | 3.6434 | 2.0846 | 2.5859 | 1.0888 | 3.1464 | 1.7788 | 3.6684 | 1.7731 | 2.7554 | 4.0463 | H11 | 2.6011 | 2.3486 | 3.5520 | 2.0796 | 3.2259 | 1.0929 | 4.2205 | 1.7771 | 4.9190 | 1.7731 | 4.0463 | 4.8876 | H12 | 2.6511 | 3.6434 | 2.9656 | 2.5859 | 2.0846 | 3.1464 | 1.0888 | 3.6684 | 1.7788 | 2.7554 | 4.0463 | 1.7731 | H13 | 2.6011 | 3.5520 | 2.3486 | 3.2259 | 2.0796 | 4.2205 | 1.0929 | 4.9190 | 1.7771 | 4.0463 | 4.8876 | 1.7731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C6 | 111.784 | C1 | O5 | C7 | 111.784 | |
| H2 | C1 | H3 | 110.798 | H2 | C1 | O4 | 111.157 | |
| H2 | C1 | O5 | 105.130 | H3 | C1 | O4 | 105.130 | |
| H3 | C1 | O5 | 111.157 | O4 | C1 | O5 | 113.592 | |
| O4 | C6 | H8 | 106.569 | O4 | C6 | H10 | 111.499 | |
| O4 | C6 | H11 | 110.821 | O5 | C7 | H9 | 106.569 | |
| O5 | C7 | H12 | 111.499 | O5 | C7 | H13 | 110.821 | |
| H8 | C6 | H10 | 109.831 | H8 | C6 | H11 | 109.369 | |
| H9 | C7 | H12 | 109.831 | H9 | C7 | H13 | 109.369 | |
| H10 | C6 | H11 | 108.721 | H12 | C7 | H13 | 108.721 |
Electronic state