| |
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 | -340.241620 |
| Energy at 298.15K | |
| HF Energy | -339.334100 |
| Nuclear repulsion energy | 229.035187 |
| 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 | 3365 | 3185 | 0.04 | |||
| 2 | A1 | 1995 | 1888 | 635.25 | |||
| 3 | A1 | 1731 | 1638 | 1.30 | |||
| 4 | A1 | 1229 | 1163 | 160.80 | |||
| 5 | A1 | 1154 | 1092 | 24.77 | |||
| 6 | A1 | 932 | 882 | 28.58 | |||
| 7 | A1 | 755 | 714 | 3.35 | |||
| 8 | A2 | 788 | 745 | 0.00 | |||
| 9 | A2 | 557 | 527 | 0.00 | |||
| 10 | B1 | 792 | 749 | 6.44 | |||
| 11 | B1 | 722 | 683 | 86.39 | |||
| 12 | B1 | 239 | 226 | 1.77 | |||
| 13 | B2 | 3339 | 3161 | 7.02 | |||
| 14 | B2 | 1410 | 1335 | 39.86 | |||
| 15 | B2 | 1144 | 1082 | 135.63 | |||
| 16 | B2 | 1120 | 1060 | 7.59 | |||
| 17 | B2 | 918 | 869 | 2.44 | |||
| 18 | B2 | 536 | 508 | 0.14 |
| A | B | C |
|---|---|---|
| 0.31239 | 0.13908 | 0.09624 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.783 |
| O2 | 0.000 | 0.000 | 1.976 |
| O3 | 0.000 | 1.108 | -0.018 |
| O4 | 0.000 | -1.108 | -0.018 |
| C5 | 0.000 | 0.665 | -1.333 |
| C6 | 0.000 | -0.665 | -1.333 |
| H7 | 0.000 | 1.416 | -2.108 |
| H8 | 0.000 | -1.416 | -2.108 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1922 | 1.3678 | 1.3678 | 2.2186 | 2.2186 | 3.2193 | 3.2193 | O2 | 1.1922 | 2.2810 | 2.2810 | 3.3749 | 3.3749 | 4.3220 | 4.3220 | O3 | 1.3678 | 2.2810 | 2.2167 | 1.3876 | 2.2081 | 2.1123 | 3.2770 | O4 | 1.3678 | 2.2810 | 2.2167 | 2.2081 | 1.3876 | 3.2770 | 2.1123 | C5 | 2.2186 | 3.3749 | 1.3876 | 2.2081 | 1.3308 | 1.0786 | 2.2208 | C6 | 2.2186 | 3.3749 | 2.2081 | 1.3876 | 1.3308 | 2.2208 | 1.0786 | H7 | 3.2193 | 4.3220 | 2.1123 | 3.2770 | 1.0786 | 2.2208 | 2.8316 | H8 | 3.2193 | 4.3220 | 3.2770 | 2.1123 | 2.2208 | 1.0786 | 2.8316 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.255 | C1 | O4 | C6 | 107.255 | |
| O2 | C1 | O3 | 125.870 | O2 | C1 | O4 | 125.870 | |
| O3 | C1 | O4 | 108.260 | O3 | C5 | C6 | 108.616 | |
| O3 | C5 | H7 | 117.301 | O4 | C6 | C5 | 108.616 | |
| O4 | C6 | H8 | 117.301 | C5 | C6 | H8 | 134.084 | |
| C6 | C5 | H7 | 134.084 |