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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 | -377.795210 |
| Energy at 298.15K | -377.798157 |
| HF Energy | -377.073697 |
| Nuclear repulsion energy | 265.300052 |
| 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 | 3284 | 3170 | 0.30 | |||
| 2 | A1 | 1712 | 1653 | 27.40 | |||
| 3 | A1 | 1575 | 1520 | 1.57 | |||
| 4 | A1 | 1181 | 1140 | 52.00 | |||
| 5 | A1 | 1052 | 1015 | 98.61 | |||
| 6 | A1 | 798 | 770 | 15.90 | |||
| 7 | A1 | 588 | 568 | 2.03 | |||
| 8 | A1 | 365 | 352 | 7.44 | |||
| 9 | A2 | 898 | 867 | 0.00 | |||
| 10 | A2 | 720 | 695 | 0.00 | |||
| 11 | A2 | 264 | 255 | 0.00 | |||
| 12 | B1 | 821 | 793 | 92.71 | |||
| 13 | B1 | 584 | 564 | 0.45 | |||
| 14 | B1 | 158 | 152 | 1.11 | |||
| 15 | B2 | 3250 | 3137 | 0.21 | |||
| 16 | B2 | 1655 | 1598 | 351.11 | |||
| 17 | B2 | 1330 | 1284 | 1.19 | |||
| 18 | B2 | 1019 | 983 | 60.70 | |||
| 19 | B2 | 768 | 742 | 146.53 | |||
| 20 | B2 | 662 | 639 | 142.72 | |||
| 21 | B2 | 512 | 495 | 39.59 |
| A | B | C |
|---|---|---|
| 0.21875 | 0.07529 | 0.05601 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.017 |
| C2 | 0.000 | 1.185 | 0.152 |
| C3 | 0.000 | -1.185 | 0.152 |
| O4 | 0.000 | 2.340 | 0.604 |
| O5 | 0.000 | -2.340 | 0.604 |
| C6 | 0.000 | 0.684 | -1.281 |
| C7 | 0.000 | -0.684 | -1.281 |
| H8 | 0.000 | 1.369 | -2.127 |
| H9 | 0.000 | -1.369 | -2.127 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4668 | 1.4668 | 2.3764 | 2.3764 | 2.3970 | 2.3970 | 3.4281 | 3.4281 | C2 | 1.4668 | 2.3696 | 1.2409 | 3.5541 | 1.5176 | 2.3549 | 2.2858 | 3.4222 | C3 | 1.4668 | 2.3696 | 3.5541 | 1.2409 | 2.3549 | 1.5176 | 3.4222 | 2.2858 | O4 | 2.3764 | 1.2409 | 3.5541 | 4.6807 | 2.5092 | 3.5638 | 2.8985 | 4.6058 | O5 | 2.3764 | 3.5541 | 1.2409 | 4.6807 | 3.5638 | 2.5092 | 4.6058 | 2.8985 | C6 | 2.3970 | 1.5176 | 2.3549 | 2.5092 | 3.5638 | 1.3683 | 1.0880 | 2.2202 | C7 | 2.3970 | 2.3549 | 1.5176 | 3.5638 | 2.5092 | 1.3683 | 2.2202 | 1.0880 | H8 | 3.4281 | 2.2858 | 3.4222 | 2.8985 | 4.6058 | 1.0880 | 2.2202 | 2.7373 | H9 | 3.4281 | 3.4222 | 2.2858 | 4.6058 | 2.8985 | 2.2202 | 1.0880 | 2.7373 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.498 | O1 | C2 | C6 | 106.858 | |
| O1 | C3 | O5 | 122.498 | O1 | C3 | C7 | 106.858 | |
| C2 | O1 | C3 | 107.756 | C2 | C6 | C7 | 109.264 | |
| C2 | C6 | H8 | 121.751 | C3 | C7 | C6 | 109.264 | |
| C3 | C7 | H9 | 121.751 | O4 | C2 | C6 | 130.644 | |
| O5 | C3 | C7 | 130.644 | C6 | C7 | H9 | 128.986 | |
| C7 | C6 | H8 | 128.986 |