| |
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 | -335.217817 |
| Energy at 298.15K | |
| HF Energy | -334.876829 |
| Nuclear repulsion energy | 220.653268 |
| 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 | 3591 | 3192 | 11.20 | |||
| 2 | A1 | 1906 | 1695 | 160.56 | |||
| 3 | A1 | 1702 | 1513 | 0.80 | |||
| 4 | A1 | 1244 | 1106 | 62.97 | |||
| 5 | A1 | 1177 | 1047 | 3.45 | |||
| 6 | A1 | 874 | 777 | 29.05 | |||
| 7 | A1 | 714 | 635 | 0.29 | |||
| 8 | A2 | 881 | 783 | 0.00 | |||
| 9 | A2 | 549 | 488 | 0.00 | |||
| 10 | B1 | 761 | 676 | 15.14 | |||
| 11 | B1 | 640 | 569 | 19.16 | |||
| 12 | B1 | 236 | 210 | 0.33 | |||
| 13 | B2 | 3561 | 3165 | 26.36 | |||
| 14 | B2 | 1482 | 1317 | 6.43 | |||
| 15 | B2 | 1166 | 1036 | 2.22 | |||
| 16 | B2 | 1103 | 980 | 61.27 | |||
| 17 | B2 | 928 | 825 | 0.82 | |||
| 18 | B2 | 484 | 430 | 1.51 |
| A | B | C |
|---|---|---|
| 0.28110 | 0.13142 | 0.08955 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.800 |
| O2 | 0.000 | 0.000 | 2.045 |
| O3 | 0.000 | 1.184 | -0.031 |
| O4 | 0.000 | -1.184 | -0.031 |
| C5 | 0.000 | 0.680 | -1.359 |
| C6 | 0.000 | -0.680 | -1.359 |
| H7 | 0.000 | 1.407 | -2.180 |
| H8 | 0.000 | -1.407 | -2.180 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2455 | 1.4466 | 1.4466 | 2.2629 | 2.2629 | 3.2955 | 3.2955 | O2 | 1.2455 | 2.3901 | 2.3901 | 3.4711 | 3.4711 | 4.4536 | 4.4536 | O3 | 1.4466 | 2.3901 | 2.3689 | 1.4204 | 2.2890 | 2.1611 | 3.3667 | O4 | 1.4466 | 2.3901 | 2.3689 | 2.2890 | 1.4204 | 3.3667 | 2.1611 | C5 | 2.2629 | 3.4711 | 1.4204 | 2.2890 | 1.3602 | 1.0970 | 2.2428 | C6 | 2.2629 | 3.4711 | 2.2890 | 1.4204 | 1.3602 | 2.2428 | 1.0970 | H7 | 3.2955 | 4.4536 | 2.1611 | 3.3667 | 1.0970 | 2.2428 | 2.8134 | H8 | 3.2955 | 4.4536 | 3.3667 | 2.1611 | 2.2428 | 1.0970 | 2.8134 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 104.238 | C1 | O4 | C6 | 104.238 | |
| O2 | C1 | O3 | 125.037 | O2 | C1 | O4 | 125.037 | |
| O3 | C1 | O4 | 109.925 | O3 | C5 | C6 | 110.799 | |
| O3 | C5 | H7 | 117.719 | O4 | C6 | C5 | 110.799 | |
| O4 | C6 | H8 | 117.719 | C5 | C6 | H8 | 131.482 | |
| C6 | C5 | H7 | 131.482 |