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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 | -230.831733 |
| Energy at 298.15K | -230.838900 |
| HF Energy | -229.870785 |
| Nuclear repulsion energy | 175.069622 |
| 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 | 3291 | 3124 | 4.61 | |||
| 2 | A1 | 3061 | 2906 | 6.01 | |||
| 3 | A1 | 1684 | 1599 | 0.11 | |||
| 4 | A1 | 1553 | 1475 | 1.23 | |||
| 5 | A1 | 1412 | 1340 | 3.34 | |||
| 6 | A1 | 1131 | 1073 | 1.17 | |||
| 7 | A1 | 1022 | 970 | 8.83 | |||
| 8 | A1 | 935 | 887 | 18.40 | |||
| 9 | A1 | 758 | 719 | 6.79 | |||
| 10 | A2 | 3081 | 2925 | 0.00 | |||
| 11 | A2 | 1252 | 1189 | 0.00 | |||
| 12 | A2 | 1075 | 1021 | 0.00 | |||
| 13 | A2 | 967 | 918 | 0.00 | |||
| 14 | A2 | 396 | 376 | 0.00 | |||
| 15 | B1 | 3082 | 2926 | 68.70 | |||
| 16 | B1 | 1205 | 1144 | 2.38 | |||
| 17 | B1 | 1045 | 992 | 18.17 | |||
| 18 | B1 | 699 | 663 | 34.58 | |||
| 19 | B1 | 78 | 74 | 7.87 | |||
| 20 | B2 | 3260 | 3095 | 1.23 | |||
| 21 | B2 | 3057 | 2903 | 123.57 | |||
| 22 | B2 | 1541 | 1463 | 0.77 | |||
| 23 | B2 | 1391 | 1321 | 3.43 | |||
| 24 | B2 | 1345 | 1277 | 0.02 | |||
| 25 | B2 | 1148 | 1090 | 103.70 | |||
| 26 | B2 | 947 | 899 | 0.00 | |||
| 27 | B2 | 815 | 774 | 1.61 |
| A | B | C |
|---|---|---|
| 0.27019 | 0.26715 | 0.14138 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.180 |
| C2 | 0.000 | 1.165 | 0.371 |
| C3 | 0.000 | 0.663 | -1.037 |
| C4 | 0.000 | -0.663 | -1.037 |
| C5 | 0.000 | -1.165 | 0.371 |
| H6 | 0.881 | 1.770 | 0.586 |
| H7 | -0.881 | 1.770 | 0.586 |
| H8 | -0.881 | -1.770 | 0.586 |
| H9 | 0.881 | -1.770 | 0.586 |
| H10 | 0.000 | 1.307 | -1.896 |
| H11 | 0.000 | -1.307 | -1.896 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4178 | 2.3134 | 2.3134 | 1.4178 | 2.0645 | 2.0645 | 2.0645 | 2.0645 | 3.3420 | 3.3420 | C2 | 1.4178 | 1.4944 | 2.3069 | 2.3292 | 1.0903 | 1.0903 | 3.0716 | 3.0716 | 2.2716 | 3.3541 | C3 | 2.3134 | 1.4944 | 1.3261 | 2.3069 | 2.1526 | 2.1526 | 3.0543 | 3.0543 | 1.0740 | 2.1496 | C4 | 2.3134 | 2.3069 | 1.3261 | 1.4944 | 3.0543 | 3.0543 | 2.1526 | 2.1526 | 2.1496 | 1.0740 | C5 | 1.4178 | 2.3292 | 2.3069 | 1.4944 | 3.0716 | 3.0716 | 1.0903 | 1.0903 | 3.3541 | 2.2716 | H6 | 2.0645 | 1.0903 | 2.1526 | 3.0543 | 3.0716 | 1.7617 | 3.9545 | 3.5404 | 2.6738 | 4.0504 | H7 | 2.0645 | 1.0903 | 2.1526 | 3.0543 | 3.0716 | 1.7617 | 3.5404 | 3.9545 | 2.6738 | 4.0504 | H8 | 2.0645 | 3.0716 | 3.0543 | 2.1526 | 1.0903 | 3.9545 | 3.5404 | 1.7617 | 4.0504 | 2.6738 | H9 | 2.0645 | 3.0716 | 3.0543 | 2.1526 | 1.0903 | 3.5404 | 3.9545 | 1.7617 | 4.0504 | 2.6738 | H10 | 3.3420 | 2.2716 | 1.0740 | 2.1496 | 3.3541 | 2.6738 | 2.6738 | 4.0504 | 4.0504 | 2.6145 | H11 | 3.3420 | 3.3541 | 2.1496 | 1.0740 | 2.2716 | 4.0504 | 4.0504 | 2.6738 | 2.6738 | 2.6145 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.164 | O1 | C2 | H6 | 110.121 | |
| O1 | C2 | H7 | 110.121 | O1 | C5 | C4 | 105.164 | |
| O1 | C5 | H8 | 110.121 | O1 | C5 | H9 | 110.121 | |
| C2 | O1 | C5 | 110.454 | C2 | C3 | C4 | 109.609 | |
| C2 | C3 | H10 | 123.534 | C3 | C2 | H6 | 111.829 | |
| C3 | C2 | H7 | 111.829 | C3 | C4 | C5 | 109.609 | |
| C3 | C4 | H11 | 126.856 | C4 | C3 | H10 | 126.856 | |
| C4 | C5 | H8 | 111.829 | C4 | C5 | H9 | 111.829 | |
| C5 | C4 | H11 | 123.534 | H6 | C2 | H7 | 107.783 | |
| H8 | C5 | H9 | 107.783 |