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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 | -268.747030 |
| Energy at 298.15K | -268.756720 |
| Nuclear repulsion energy | 198.515057 |
| 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 | 3175 | 3023 | 3.27 | |||
| 2 | A | 3121 | 2972 | 67.41 | |||
| 3 | A | 3050 | 2904 | 44.54 | |||
| 4 | A | 3040 | 2895 | 25.08 | |||
| 5 | A | 1567 | 1493 | 3.14 | |||
| 6 | A | 1556 | 1482 | 0.79 | |||
| 7 | A | 1535 | 1462 | 3.85 | |||
| 8 | A | 1508 | 1436 | 1.10 | |||
| 9 | A | 1361 | 1296 | 1.23 | |||
| 10 | A | 1241 | 1182 | 49.46 | |||
| 11 | A | 1205 | 1147 | 20.66 | |||
| 12 | A | 1174 | 1118 | 61.24 | |||
| 13 | A | 960 | 915 | 3.13 | |||
| 14 | A | 622 | 592 | 6.15 | |||
| 15 | A | 327 | 311 | 6.33 | |||
| 16 | A | 165 | 157 | 0.83 | |||
| 17 | A | 96 | 92 | 1.84 | |||
| 18 | B | 3174 | 3023 | 51.80 | |||
| 19 | B | 3120 | 2971 | 9.03 | |||
| 20 | B | 3103 | 2955 | 50.50 | |||
| 21 | B | 3042 | 2897 | 85.01 | |||
| 22 | B | 1557 | 1483 | 5.58 | |||
| 23 | B | 1536 | 1463 | 0.95 | |||
| 24 | B | 1524 | 1451 | 6.87 | |||
| 25 | B | 1453 | 1383 | 21.75 | |||
| 26 | B | 1285 | 1223 | 16.83 | |||
| 27 | B | 1209 | 1152 | 180.72 | |||
| 28 | B | 1199 | 1142 | 48.88 | |||
| 29 | B | 1114 | 1061 | 92.62 | |||
| 30 | B | 983 | 936 | 56.85 | |||
| 31 | B | 471 | 448 | 6.03 | |||
| 32 | B | 244 | 232 | 21.60 | |||
| 33 | B | 126 | 120 | 2.39 |
| A | B | C |
|---|---|---|
| 0.33175 | 0.11148 | 0.10382 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.949 |
| H2 | -0.712 | 0.557 | 1.576 |
| H3 | 0.712 | -0.557 | 1.576 |
| O4 | 0.788 | 0.871 | 0.179 |
| O5 | -0.788 | -0.871 | 0.179 |
| C6 | 0.000 | 1.782 | -0.585 |
| C7 | 0.000 | -1.782 | -0.585 |
| H8 | 0.702 | 2.447 | -1.095 |
| H9 | -0.702 | -2.447 | -1.095 |
| H10 | -0.618 | 1.256 | -1.323 |
| H11 | -0.656 | 2.376 | 0.070 |
| H12 | 0.618 | -1.256 | -1.323 |
| H13 | 0.656 | -2.376 | 0.070 |
| C1 | H2 | H3 | O4 | O5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0999 | 1.0999 | 1.4048 | 1.4048 | 2.3512 | 2.3512 | 3.2648 | 3.2648 | 2.6693 | 2.6170 | 2.6693 | 2.6170 | H2 | 1.0999 | 1.8079 | 2.0735 | 1.9994 | 2.5838 | 3.2627 | 3.5642 | 4.0196 | 2.9841 | 2.3622 | 3.6691 | 3.5695 | H3 | 1.0999 | 1.8079 | 1.9994 | 2.0735 | 3.2627 | 2.5838 | 4.0196 | 3.5642 | 3.6691 | 3.5695 | 2.9841 | 2.3622 | O4 | 1.4048 | 2.0735 | 1.9994 | 2.3494 | 1.4257 | 2.8709 | 2.0279 | 3.8539 | 2.0930 | 2.0880 | 2.6101 | 3.2518 | O5 | 1.4048 | 1.9994 | 2.0735 | 2.3494 | 2.8709 | 1.4257 | 3.8539 | 2.0279 | 2.6101 | 3.2518 | 2.0930 | 2.0880 | C6 | 2.3512 | 2.5838 | 3.2627 | 1.4257 | 2.8709 | 3.5630 | 1.0933 | 4.3164 | 1.0968 | 1.1010 | 3.1865 | 4.2595 | C7 | 2.3512 | 3.2627 | 2.5838 | 2.8709 | 1.4257 | 3.5630 | 4.3164 | 1.0933 | 3.1865 | 4.2595 | 1.0968 | 1.1010 | H8 | 3.2648 | 3.5642 | 4.0196 | 2.0279 | 3.8539 | 1.0933 | 4.3164 | 5.0909 | 1.7919 | 1.7904 | 3.7109 | 4.9616 | H9 | 3.2648 | 4.0196 | 3.5642 | 3.8539 | 2.0279 | 4.3164 | 1.0933 | 5.0909 | 3.7109 | 4.9616 | 1.7919 | 1.7904 | H10 | 2.6693 | 2.9841 | 3.6691 | 2.0930 | 2.6101 | 1.0968 | 3.1865 | 1.7919 | 3.7109 | 1.7880 | 2.7994 | 4.0933 | H11 | 2.6170 | 2.3622 | 3.5695 | 2.0880 | 3.2518 | 1.1010 | 4.2595 | 1.7904 | 4.9616 | 1.7880 | 4.0933 | 4.9296 | H12 | 2.6693 | 3.6691 | 2.9841 | 2.6101 | 2.0930 | 3.1865 | 1.0968 | 3.7109 | 1.7919 | 2.7994 | 4.0933 | 1.7880 | H13 | 2.6170 | 3.5695 | 2.3622 | 3.2518 | 2.0880 | 4.2595 | 1.1010 | 4.9616 | 1.7904 | 4.0933 | 4.9296 | 1.7880 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C6 | 112.332 | C1 | O5 | C7 | 112.332 | |
| H2 | C1 | H3 | 110.544 | H2 | C1 | O4 | 111.177 | |
| H2 | C1 | O5 | 105.282 | H3 | C1 | O4 | 105.282 | |
| H3 | C1 | O5 | 111.177 | O4 | C1 | O5 | 113.486 | |
| O4 | C6 | H8 | 106.477 | O4 | C6 | H10 | 111.478 | |
| O4 | C6 | H11 | 110.800 | O5 | C7 | H9 | 106.477 | |
| O5 | C7 | H12 | 111.478 | O5 | C7 | H13 | 110.800 | |
| H8 | C6 | H10 | 109.807 | H8 | C6 | H11 | 109.354 | |
| H9 | C7 | H12 | 109.807 | H9 | C7 | H13 | 109.354 | |
| H10 | C6 | H11 | 108.887 | H12 | C7 | H13 | 108.887 |