| |
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 | -230.755824 |
| Energy at 298.15K | -230.762942 |
| HF Energy | -229.870215 |
| Nuclear repulsion energy | 174.418715 |
| 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 | 3269 | 3104 | 4.86 | |||
| 2 | A1 | 3046 | 2893 | 6.31 | |||
| 3 | A1 | 1671 | 1586 | 0.08 | |||
| 4 | A1 | 1543 | 1465 | 1.01 | |||
| 5 | A1 | 1403 | 1332 | 3.71 | |||
| 6 | A1 | 1119 | 1062 | 1.09 | |||
| 7 | A1 | 1013 | 961 | 9.17 | |||
| 8 | A1 | 927 | 880 | 17.81 | |||
| 9 | A1 | 751 | 714 | 6.71 | |||
| 10 | A2 | 3081 | 2925 | 0.00 | |||
| 11 | A2 | 1242 | 1179 | 0.00 | |||
| 12 | A2 | 1067 | 1014 | 0.00 | |||
| 13 | A2 | 950 | 902 | 0.00 | |||
| 14 | A2 | 391 | 371 | 0.00 | |||
| 15 | B1 | 3082 | 2926 | 70.03 | |||
| 16 | B1 | 1194 | 1134 | 2.40 | |||
| 17 | B1 | 1036 | 983 | 17.32 | |||
| 18 | B1 | 680 | 646 | 35.57 | |||
| 19 | B1 | 70 | 67 | 7.79 | |||
| 20 | B2 | 3244 | 3080 | 1.33 | |||
| 21 | B2 | 3043 | 2890 | 124.15 | |||
| 22 | B2 | 1531 | 1454 | 0.97 | |||
| 23 | B2 | 1381 | 1312 | 3.37 | |||
| 24 | B2 | 1336 | 1268 | 0.02 | |||
| 25 | B2 | 1138 | 1080 | 103.07 | |||
| 26 | B2 | 939 | 891 | 0.00 | |||
| 27 | B2 | 809 | 769 | 1.68 |
| A | B | C |
|---|---|---|
| 0.26854 | 0.26477 | 0.14031 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.184 |
| C2 | 0.000 | 1.168 | 0.373 |
| C3 | 0.000 | 0.666 | -1.042 |
| C4 | 0.000 | -0.666 | -1.042 |
| C5 | 0.000 | -1.168 | 0.373 |
| H6 | 0.883 | 1.776 | 0.590 |
| H7 | -0.883 | 1.776 | 0.590 |
| H8 | -0.883 | -1.776 | 0.590 |
| H9 | 0.883 | -1.776 | 0.590 |
| H10 | 0.000 | 1.313 | -1.905 |
| H11 | 0.000 | -1.313 | -1.905 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4217 | 2.3227 | 2.3227 | 1.4217 | 2.0704 | 2.0704 | 2.0704 | 2.0704 | 3.3563 | 3.3563 | C2 | 1.4217 | 1.5012 | 2.3158 | 2.3359 | 1.0941 | 1.0941 | 3.0812 | 3.0812 | 2.2827 | 3.3684 | C3 | 2.3227 | 1.5012 | 1.3311 | 2.3158 | 2.1623 | 2.1623 | 3.0665 | 3.0665 | 1.0793 | 2.1590 | C4 | 2.3227 | 2.3158 | 1.3311 | 1.5012 | 3.0665 | 3.0665 | 2.1623 | 2.1623 | 2.1590 | 1.0793 | C5 | 1.4217 | 2.3359 | 2.3158 | 1.5012 | 3.0812 | 3.0812 | 1.0941 | 1.0941 | 3.3684 | 2.2827 | H6 | 2.0704 | 1.0941 | 2.1623 | 3.0665 | 3.0812 | 1.7668 | 3.9670 | 3.5519 | 2.6870 | 4.0680 | H7 | 2.0704 | 1.0941 | 2.1623 | 3.0665 | 3.0812 | 1.7668 | 3.5519 | 3.9670 | 2.6870 | 4.0680 | H8 | 2.0704 | 3.0812 | 3.0665 | 2.1623 | 1.0941 | 3.9670 | 3.5519 | 1.7668 | 4.0680 | 2.6870 | H9 | 2.0704 | 3.0812 | 3.0665 | 2.1623 | 1.0941 | 3.5519 | 3.9670 | 1.7668 | 4.0680 | 2.6870 | H10 | 3.3563 | 2.2827 | 1.0793 | 2.1590 | 3.3684 | 2.6870 | 2.6870 | 4.0680 | 4.0680 | 2.6264 | H11 | 3.3563 | 3.3684 | 2.1590 | 1.0793 | 2.2827 | 4.0680 | 4.0680 | 2.6870 | 2.6870 | 2.6264 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.210 | O1 | C2 | H6 | 110.085 | |
| O1 | C2 | H7 | 110.085 | O1 | C5 | C4 | 105.210 | |
| O1 | C5 | H8 | 110.085 | O1 | C5 | H9 | 110.085 | |
| C2 | O1 | C5 | 110.475 | C2 | C3 | C4 | 109.552 | |
| C2 | C3 | H10 | 123.576 | C3 | C2 | H6 | 111.893 | |
| C3 | C2 | H7 | 111.893 | C3 | C4 | C5 | 109.552 | |
| C3 | C4 | H11 | 126.872 | C4 | C3 | H10 | 126.872 | |
| C4 | C5 | H8 | 111.893 | C4 | C5 | H9 | 111.893 | |
| C5 | C4 | H11 | 123.576 | H6 | C2 | H7 | 107.684 | |
| H8 | C5 | H9 | 107.684 |