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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 | -230.650595 |
| Energy at 298.15K | -230.657612 |
| HF Energy | -229.832485 |
| Nuclear repulsion energy | 174.114265 |
| 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' | 3264 | 3091 | 7.19 | |||
| 2 | A' | 3096 | 2932 | 79.33 | |||
| 3 | A' | 3049 | 2887 | 24.46 | |||
| 4 | A' | 1678 | 1589 | 0.29 | |||
| 5 | A' | 1568 | 1485 | 0.94 | |||
| 6 | A' | 1422 | 1347 | 3.63 | |||
| 7 | A' | 1204 | 1140 | 2.04 | |||
| 8 | A' | 1128 | 1069 | 1.86 | |||
| 9 | A' | 1045 | 990 | 19.96 | |||
| 10 | A' | 1017 | 963 | 10.01 | |||
| 11 | A' | 937 | 887 | 19.11 | |||
| 12 | A' | 759 | 718 | 6.52 | |||
| 13 | A' | 669 | 634 | 42.99 | |||
| 14 | A' | 36 | 34 | 8.38 | |||
| 15 | A" | 3240 | 3069 | 2.39 | |||
| 16 | A" | 3094 | 2930 | 11.19 | |||
| 17 | A" | 3045 | 2884 | 117.82 | |||
| 18 | A" | 1556 | 1474 | 0.82 | |||
| 19 | A" | 1391 | 1317 | 1.59 | |||
| 20 | A" | 1346 | 1275 | 0.71 | |||
| 21 | A" | 1250 | 1184 | 0.48 | |||
| 22 | A" | 1154 | 1093 | 102.35 | |||
| 23 | A" | 1078 | 1021 | 0.23 | |||
| 24 | A" | 945 | 895 | 0.00 | |||
| 25 | A" | 916 | 867 | 0.02 | |||
| 26 | A" | 812 | 769 | 1.72 | |||
| 27 | A" | 370 | 350 | 0.02 |
| A | B | C |
|---|---|---|
| 0.26832 | 0.26311 | 0.13995 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.065 | -1.187 | 0.000 |
| C2 | -0.013 | -0.372 | 1.168 |
| C3 | -0.013 | 1.044 | 0.668 |
| C4 | -0.013 | 1.044 | -0.668 |
| C5 | -0.013 | -0.372 | -1.168 |
| H6 | 0.845 | -0.590 | 1.815 |
| H7 | -0.929 | -0.607 | 1.729 |
| H8 | -0.929 | -0.607 | -1.729 |
| H9 | 0.845 | -0.590 | -1.815 |
| H10 | -0.023 | 1.914 | 1.316 |
| H11 | -0.023 | 1.914 | -1.316 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4264 | 2.3302 | 2.3302 | 1.4264 | 2.0637 | 2.0765 | 2.0765 | 2.0637 | 3.3693 | 3.3693 | C2 | 1.4264 | 1.5018 | 2.3187 | 2.3362 | 1.0966 | 1.0990 | 3.0471 | 3.1116 | 2.2904 | 3.3754 | C3 | 2.3302 | 1.5018 | 1.3359 | 2.3187 | 2.1732 | 2.1655 | 3.0509 | 3.0938 | 1.0843 | 2.1658 | C4 | 2.3302 | 2.3187 | 1.3359 | 1.5018 | 3.0938 | 3.0509 | 2.1655 | 2.1732 | 2.1658 | 1.0843 | C5 | 1.4264 | 2.3362 | 2.3187 | 1.5018 | 3.1116 | 3.0471 | 1.0990 | 1.0966 | 3.3754 | 2.2904 | H6 | 2.0637 | 1.0966 | 2.1732 | 3.0938 | 3.1116 | 1.7761 | 3.9627 | 3.6297 | 2.6966 | 4.1015 | H7 | 2.0765 | 1.0990 | 2.1655 | 3.0509 | 3.0471 | 1.7761 | 3.4572 | 3.9627 | 2.7100 | 4.0547 | H8 | 2.0765 | 3.0471 | 3.0509 | 2.1655 | 1.0990 | 3.9627 | 3.4572 | 1.7761 | 4.0547 | 2.7100 | H9 | 2.0637 | 3.1116 | 3.0938 | 2.1732 | 1.0966 | 3.6297 | 3.9627 | 1.7761 | 4.1015 | 2.6966 | H10 | 3.3693 | 2.2904 | 1.0843 | 2.1658 | 3.3754 | 2.6966 | 2.7100 | 4.0547 | 4.1015 | 2.6312 | H11 | 3.3693 | 3.3754 | 2.1658 | 1.0843 | 2.2904 | 4.1015 | 4.0547 | 2.7100 | 2.6966 | 2.6312 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.426 | O1 | C2 | H6 | 109.060 | |
| O1 | C2 | H7 | 109.940 | O1 | C5 | C4 | 105.426 | |
| O1 | C5 | H8 | 109.940 | O1 | C5 | H9 | 109.060 | |
| C2 | O1 | C5 | 109.950 | C2 | C3 | C4 | 109.453 | |
| C2 | C3 | H10 | 123.867 | C3 | C2 | H6 | 112.581 | |
| C3 | C2 | H7 | 111.805 | C3 | C4 | C5 | 109.453 | |
| C3 | C4 | H11 | 126.677 | C4 | C3 | H10 | 126.677 | |
| C4 | C5 | H8 | 111.805 | C4 | C5 | H9 | 112.581 | |
| C5 | C4 | H11 | 123.867 | H6 | C2 | H7 | 107.984 | |
| H8 | C5 | H9 | 107.984 |