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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -230.394612 |
| Energy at 298.15K | -230.401888 |
| HF Energy | -229.786176 |
| Nuclear repulsion energy | 174.877499 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3355 | 3106 | 8.02 | |||
| 2 | A1 | 3136 | 2904 | 11.58 | |||
| 3 | A1 | 1804 | 1670 | 0.38 | |||
| 4 | A1 | 1633 | 1512 | 0.21 | |||
| 5 | A1 | 1491 | 1380 | 8.30 | |||
| 6 | A1 | 1186 | 1098 | 1.18 | |||
| 7 | A1 | 1049 | 971 | 11.34 | |||
| 8 | A1 | 984 | 911 | 18.25 | |||
| 9 | A1 | 787 | 729 | 8.51 | |||
| 10 | A2 | 3162 | 2927 | 0.00 | |||
| 11 | A2 | 1292 | 1196 | 0.00 | |||
| 12 | A2 | 1132 | 1048 | 0.00 | |||
| 13 | A2 | 1000 | 926 | 0.00 | |||
| 14 | A2 | 398 | 369 | 0.00 | |||
| 15 | B1 | 3165 | 2930 | 110.57 | |||
| 16 | B1 | 1250 | 1157 | 2.17 | |||
| 17 | B1 | 1101 | 1020 | 24.30 | |||
| 18 | B1 | 724 | 670 | 32.64 | |||
| 19 | B1 | 99 | 92 | 9.51 | |||
| 20 | B2 | 3330 | 3083 | 2.66 | |||
| 21 | B2 | 3130 | 2898 | 132.86 | |||
| 22 | B2 | 1622 | 1501 | 4.95 | |||
| 23 | B2 | 1460 | 1352 | 1.34 | |||
| 24 | B2 | 1406 | 1302 | 0.10 | |||
| 25 | B2 | 1227 | 1136 | 117.23 | |||
| 26 | B2 | 979 | 906 | 0.10 | |||
| 27 | B2 | 848 | 785 | 1.80 |
| A | B | C |
|---|---|---|
| 0.27004 | 0.26599 | 0.14104 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.179 |
| C2 | 0.000 | 1.167 | 0.371 |
| C3 | 0.000 | 0.661 | -1.040 |
| C4 | 0.000 | -0.661 | -1.040 |
| C5 | 0.000 | -1.167 | 0.371 |
| H6 | 0.882 | 1.771 | 0.599 |
| H7 | -0.882 | 1.771 | 0.599 |
| H8 | -0.882 | -1.771 | 0.599 |
| H9 | 0.882 | -1.771 | 0.599 |
| H10 | 0.000 | 1.309 | -1.903 |
| H11 | 0.000 | -1.309 | -1.903 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4195 | 2.3157 | 2.3157 | 1.4195 | 2.0621 | 2.0621 | 2.0621 | 2.0621 | 3.3484 | 3.3484 | C2 | 1.4195 | 1.4998 | 2.3098 | 2.3347 | 1.0932 | 1.0932 | 3.0765 | 3.0765 | 2.2785 | 3.3623 | C3 | 2.3157 | 1.4998 | 1.3217 | 2.3098 | 2.1677 | 2.1677 | 3.0628 | 3.0628 | 1.0789 | 2.1506 | C4 | 2.3157 | 2.3098 | 1.3217 | 1.4998 | 3.0628 | 3.0628 | 2.1677 | 2.1677 | 2.1506 | 1.0789 | C5 | 1.4195 | 2.3347 | 2.3098 | 1.4998 | 3.0765 | 3.0765 | 1.0932 | 1.0932 | 3.3623 | 2.2785 | H6 | 2.0621 | 1.0932 | 2.1677 | 3.0628 | 3.0765 | 1.7649 | 3.9576 | 3.5423 | 2.6927 | 4.0652 | H7 | 2.0621 | 1.0932 | 2.1677 | 3.0628 | 3.0765 | 1.7649 | 3.5423 | 3.9576 | 2.6927 | 4.0652 | H8 | 2.0621 | 3.0765 | 3.0628 | 2.1677 | 1.0932 | 3.9576 | 3.5423 | 1.7649 | 4.0652 | 2.6927 | H9 | 2.0621 | 3.0765 | 3.0628 | 2.1677 | 1.0932 | 3.5423 | 3.9576 | 1.7649 | 4.0652 | 2.6927 | H10 | 3.3484 | 2.2785 | 1.0789 | 2.1506 | 3.3623 | 2.6927 | 2.6927 | 4.0652 | 4.0652 | 2.6185 | H11 | 3.3484 | 3.3623 | 2.1506 | 1.0789 | 2.2785 | 4.0652 | 4.0652 | 2.6927 | 2.6927 | 2.6185 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 104.943 | O1 | C2 | H6 | 109.616 | |
| O1 | C2 | H7 | 109.616 | O1 | C5 | C4 | 104.943 | |
| O1 | C5 | H8 | 109.616 | O1 | C5 | H9 | 109.616 | |
| C2 | O1 | C5 | 110.640 | C2 | C3 | C4 | 109.737 | |
| C2 | C3 | H10 | 123.326 | C3 | C2 | H6 | 112.491 | |
| C3 | C2 | H7 | 112.491 | C3 | C4 | C5 | 109.737 | |
| C3 | C4 | H11 | 126.937 | C4 | C3 | H10 | 126.937 | |
| C4 | C5 | H8 | 112.491 | C4 | C5 | H9 | 112.491 | |
| C5 | C4 | H11 | 123.326 | H6 | C2 | H7 | 107.647 | |
| H8 | C5 | H9 | 107.647 |