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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 | -339.829934 |
| Energy at 298.15K | |
| HF Energy | -339.195480 |
| Nuclear repulsion energy | 220.154605 |
| 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 | 3364 | 3247 | 0.01 | |||
| 2 | A1 | 1743 | 1682 | 542.80 | |||
| 3 | A1 | 1563 | 1509 | 0.40 | |||
| 4 | A1 | 1148 | 1108 | 79.18 | |||
| 5 | A1 | 1011 | 976 | 98.94 | |||
| 6 | A1 | 767 | 741 | 53.41 | |||
| 7 | A1 | 687 | 664 | 0.18 | |||
| 8 | A2 | 766 | 740 | 0.00 | |||
| 9 | A2 | 536 | 518 | 0.00 | |||
| 10 | B1 | 720 | 695 | 39.70 | |||
| 11 | B1 | 665 | 642 | 81.52 | |||
| 12 | B1 | 233 | 225 | 5.05 | |||
| 13 | B2 | 3327 | 3211 | 8.07 | |||
| 14 | B2 | 1295 | 1250 | 3.21 | |||
| 15 | B2 | 996 | 961 | 32.18 | |||
| 16 | B2 | 904 | 872 | 86.42 | |||
| 17 | B2 | 798 | 771 | 52.93 | |||
| 18 | B2 | 468 | 452 | 0.18 |
| A | B | C |
|---|---|---|
| 0.29067 | 0.12739 | 0.08857 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.835 |
| O2 | 0.000 | 0.000 | 2.064 |
| O3 | 0.000 | 1.154 | -0.030 |
| O4 | 0.000 | -1.154 | -0.030 |
| C5 | 0.000 | 0.683 | -1.393 |
| C6 | 0.000 | -0.683 | -1.393 |
| H7 | 0.000 | 1.439 | -2.165 |
| H8 | 0.000 | -1.439 | -2.165 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2296 | 1.4420 | 1.4420 | 2.3297 | 2.3297 | 3.3272 | 3.3272 | O2 | 1.2296 | 2.3910 | 2.3910 | 3.5238 | 3.5238 | 4.4676 | 4.4676 | O3 | 1.4420 | 2.3910 | 2.3087 | 1.4424 | 2.2877 | 2.1545 | 3.3596 | O4 | 1.4420 | 2.3910 | 2.3087 | 2.2877 | 1.4424 | 3.3596 | 2.1545 | C5 | 2.3297 | 3.5238 | 1.4424 | 2.2877 | 1.3658 | 1.0810 | 2.2582 | C6 | 2.3297 | 3.5238 | 2.2877 | 1.4424 | 1.3658 | 2.2582 | 1.0810 | H7 | 3.3272 | 4.4676 | 2.1545 | 3.3596 | 1.0810 | 2.2582 | 2.8782 | H8 | 3.3272 | 4.4676 | 3.3596 | 2.1545 | 2.2582 | 1.0810 | 2.8782 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.741 | C1 | O4 | C6 | 107.741 | |
| O2 | C1 | O3 | 126.820 | O2 | C1 | O4 | 126.820 | |
| O3 | C1 | O4 | 106.360 | O3 | C5 | C6 | 109.079 | |
| O3 | C5 | H7 | 116.532 | O4 | C6 | C5 | 109.079 | |
| O4 | C6 | H8 | 116.532 | C5 | C6 | H8 | 134.389 | |
| C6 | C5 | H7 | 134.389 |