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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 | -378.538446 |
| Energy at 298.15K | -378.541666 |
| HF Energy | -377.312626 |
| Nuclear repulsion energy | 274.713223 |
| 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 | 3298 | 3124 | 0.56 | |||
| 2 | A1 | 1900 | 1800 | 42.66 | |||
| 3 | A1 | 1642 | 1555 | 3.65 | |||
| 4 | A1 | 1288 | 1220 | 159.05 | |||
| 5 | A1 | 1085 | 1028 | 25.38 | |||
| 6 | A1 | 885 | 838 | 6.07 | |||
| 7 | A1 | 634 | 601 | 0.67 | |||
| 8 | A1 | 406 | 384 | 9.74 | |||
| 9 | A2 | 931 | 882 | 0.00 | |||
| 10 | A2 | 760 | 720 | 0.00 | |||
| 11 | A2 | 239 | 226 | 0.00 | |||
| 12 | B1 | 846 | 801 | 79.64 | |||
| 13 | B1 | 635 | 602 | 0.10 | |||
| 14 | B1 | 161 | 152 | 1.85 | |||
| 15 | B2 | 3277 | 3104 | 0.77 | |||
| 16 | B2 | 1847 | 1749 | 455.12 | |||
| 17 | B2 | 1341 | 1270 | 0.51 | |||
| 18 | B2 | 1077 | 1020 | 94.00 | |||
| 19 | B2 | 923 | 874 | 152.25 | |||
| 20 | B2 | 705 | 668 | 38.48 | |||
| 21 | B2 | 560 | 530 | 6.48 |
| A | B | C |
|---|---|---|
| 0.22852 | 0.08195 | 0.06032 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.972 |
| C2 | 0.000 | 1.128 | 0.160 |
| C3 | 0.000 | -1.128 | 0.160 |
| O4 | 0.000 | 2.241 | 0.598 |
| O5 | 0.000 | -2.241 | 0.598 |
| C6 | 0.000 | 0.670 | -1.258 |
| C7 | 0.000 | -0.670 | -1.258 |
| H8 | 0.000 | 1.362 | -2.089 |
| H9 | 0.000 | -1.362 | -2.089 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3898 | 1.3898 | 2.2718 | 2.2718 | 2.3279 | 2.3279 | 3.3505 | 3.3505 | C2 | 1.3898 | 2.2564 | 1.1960 | 3.3976 | 1.4902 | 2.2897 | 2.2617 | 3.3557 | C3 | 1.3898 | 2.2564 | 3.3976 | 1.1960 | 2.2897 | 1.4902 | 3.3557 | 2.2617 | O4 | 2.2718 | 1.1960 | 3.3976 | 4.4819 | 2.4320 | 3.4522 | 2.8281 | 4.4949 | O5 | 2.2718 | 3.3976 | 1.1960 | 4.4819 | 3.4522 | 2.4320 | 4.4949 | 2.8281 | C6 | 2.3279 | 1.4902 | 2.2897 | 2.4320 | 3.4522 | 1.3394 | 1.0820 | 2.1951 | C7 | 2.3279 | 2.2897 | 1.4902 | 3.4522 | 2.4320 | 1.3394 | 2.1951 | 1.0820 | H8 | 3.3505 | 2.2617 | 3.3557 | 2.8281 | 4.4949 | 1.0820 | 2.1951 | 2.7234 | H9 | 3.3505 | 3.3557 | 2.2617 | 4.4949 | 2.8281 | 2.1951 | 1.0820 | 2.7234 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.768 | O1 | C2 | C6 | 107.810 | |
| O1 | C3 | O5 | 122.768 | O1 | C3 | C7 | 107.810 | |
| C2 | O1 | C3 | 108.537 | C2 | C6 | C7 | 107.921 | |
| C2 | C6 | H8 | 122.318 | C3 | C7 | C6 | 107.921 | |
| C3 | C7 | H9 | 122.318 | O4 | C2 | C6 | 129.421 | |
| O5 | C3 | C7 | 129.421 | C6 | C7 | H9 | 129.761 | |
| C7 | C6 | H8 | 129.761 |