| |
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 | -340.416643 |
| Energy at 298.15K | |
| HF Energy | -339.381118 |
| Nuclear repulsion energy | 226.837490 |
| 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 | 3324 | 3324 | ||||
| 2 | A1 | 1874 | 1874 | ||||
| 3 | A1 | 1650 | 1650 | ||||
| 4 | A1 | 1169 | 1169 | ||||
| 5 | A1 | 1094 | 1094 | ||||
| 6 | A1 | 872 | 872 | ||||
| 7 | A1 | 728 | 728 | ||||
| 8 | A2 | 775 | 775 | ||||
| 9 | A2 | 550 | 550 | ||||
| 10 | B1 | 767 | 767 | ||||
| 11 | B1 | 699 | 699 | ||||
| 12 | B1 | 232 | 232 | ||||
| 13 | B2 | 3298 | 3298 | ||||
| 14 | B2 | 1344 | 1344 | ||||
| 15 | B2 | 1077 | 1077 | ||||
| 16 | B2 | 1035 | 1035 | ||||
| 17 | B2 | 882 | 882 | ||||
| 18 | B2 | 516 | 516 |
| A | B | C |
|---|---|---|
| 0.30472 | 0.13690 | 0.09446 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.790 |
| O2 | 0.000 | 0.000 | 1.991 |
| O3 | 0.000 | 1.123 | -0.018 |
| O4 | 0.000 | -1.123 | -0.018 |
| C5 | 0.000 | 0.675 | -1.343 |
| C6 | 0.000 | -0.675 | -1.343 |
| H7 | 0.000 | 1.423 | -2.130 |
| H8 | 0.000 | -1.423 | -2.130 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2011 | 1.3830 | 1.3830 | 2.2373 | 2.2373 | 3.2480 | 3.2480 | O2 | 1.2011 | 2.3013 | 2.3013 | 3.4018 | 3.4018 | 4.3595 | 4.3595 | O3 | 1.3830 | 2.3013 | 2.2452 | 1.3990 | 2.2331 | 2.1330 | 3.3077 | O4 | 1.3830 | 2.3013 | 2.2452 | 2.2331 | 1.3990 | 3.3077 | 2.1330 | C5 | 2.2373 | 3.4018 | 1.3990 | 2.2331 | 1.3493 | 1.0858 | 2.2406 | C6 | 2.2373 | 3.4018 | 2.2331 | 1.3990 | 1.3493 | 2.2406 | 1.0858 | H7 | 3.2480 | 4.3595 | 2.1330 | 3.3077 | 1.0858 | 2.2406 | 2.8468 | H8 | 3.2480 | 4.3595 | 3.3077 | 2.1330 | 2.2406 | 1.0858 | 2.8468 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.066 | C1 | O4 | C6 | 107.066 | |
| O2 | C1 | O3 | 125.739 | O2 | C1 | O4 | 125.739 | |
| O3 | C1 | O4 | 108.521 | O3 | C5 | C6 | 108.673 | |
| O3 | C5 | H7 | 117.728 | O4 | C6 | C5 | 108.673 | |
| O4 | C6 | H8 | 117.728 | C5 | C6 | H8 | 133.599 | |
| C6 | C5 | H7 | 133.599 |