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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -154.086987 |
| Energy at 298.15K | -154.091974 |
| HF Energy | -153.499213 |
| Nuclear repulsion energy | 77.704149 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3304 | 3085 | 11.09 | |||
| 2 | A | 3174 | 2964 | 19.67 | |||
| 3 | A | 3155 | 2946 | 20.18 | |||
| 4 | A | 3114 | 2907 | 39.83 | |||
| 5 | A | 3046 | 2844 | 43.86 | |||
| 6 | A | 1534 | 1432 | 16.73 | |||
| 7 | A | 1529 | 1428 | 3.43 | |||
| 8 | A | 1517 | 1416 | 6.48 | |||
| 9 | A | 1486 | 1388 | 3.69 | |||
| 10 | A | 1323 | 1236 | 174.96 | |||
| 11 | A | 1284 | 1199 | 23.61 | |||
| 12 | A | 1200 | 1121 | 2.68 | |||
| 13 | A | 1159 | 1082 | 6.24 | |||
| 14 | A | 1008 | 941 | 28.68 | |||
| 15 | A | 622 | 581 | 40.75 | |||
| 16 | A | 442 | 412 | 3.57 | |||
| 17 | A | 297 | 277 | 6.61 | |||
| 18 | A | 172 | 161 | 1.72 |
| A | B | C |
|---|---|---|
| 1.56703 | 0.36286 | 0.31350 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.549 | -0.040 |
| C2 | -1.125 | 0.170 | 0.014 |
| C3 | 1.190 | 0.229 | 0.069 |
| H4 | -1.929 | -0.546 | -0.128 |
| H5 | -1.243 | 0.662 | 0.981 |
| H6 | -1.167 | 0.921 | -0.778 |
| H7 | 2.118 | -0.309 | -0.018 |
| H8 | 1.114 | 1.266 | -0.232 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4135 | 1.3515 | 2.0212 | 2.0708 | 2.0706 | 2.0421 | 2.0929 | C2 | 1.4135 | 2.3163 | 1.0858 | 1.0912 | 1.0925 | 3.2788 | 2.5050 | C3 | 1.3515 | 2.3163 | 3.2196 | 2.6340 | 2.5980 | 1.0770 | 1.0825 | H4 | 2.0212 | 1.0858 | 3.2196 | 1.7773 | 1.7765 | 4.0556 | 3.5430 | H5 | 2.0708 | 1.0912 | 2.6340 | 1.7773 | 1.7800 | 3.6387 | 2.7189 | H6 | 2.0706 | 1.0925 | 2.5980 | 1.7765 | 1.7800 | 3.5895 | 2.3703 | H7 | 2.0421 | 3.2788 | 1.0770 | 4.0556 | 3.6387 | 3.5895 | 1.8809 | H8 | 2.0929 | 2.5050 | 1.0825 | 3.5430 | 2.7189 | 2.3703 | 1.8809 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.214 | O1 | C2 | H5 | 110.879 | |
| O1 | C2 | H6 | 110.780 | O1 | C3 | H7 | 113.998 | |
| O1 | C3 | H8 | 118.184 | C2 | O1 | C3 | 113.781 | |
| H4 | C2 | H5 | 109.452 | H4 | C2 | H6 | 109.280 | |
| H5 | C2 | H6 | 109.198 | H7 | C3 | H8 | 121.144 |