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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.939257 |
| Energy at 298.15K | -153.944313 |
| HF Energy | -153.470794 |
| Nuclear repulsion energy | 75.019135 |
| 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 | 3891 | 3654 | 62.34 | |||
| 2 | A | 3238 | 3042 | 43.11 | |||
| 3 | A | 3225 | 3029 | 8.35 | |||
| 4 | A | 3185 | 2991 | 14.29 | |||
| 5 | A | 3090 | 2902 | 25.33 | |||
| 6 | A | 1541 | 1448 | 1.96 | |||
| 7 | A | 1516 | 1424 | 9.99 | |||
| 8 | A | 1491 | 1401 | 26.60 | |||
| 9 | A | 1431 | 1344 | 2.45 | |||
| 10 | A | 1293 | 1215 | 102.37 | |||
| 11 | A | 1227 | 1152 | 61.69 | |||
| 12 | A | 1086 | 1020 | 25.59 | |||
| 13 | A | 1069 | 1004 | 16.50 | |||
| 14 | A | 957 | 898 | 13.05 | |||
| 15 | A | 679 | 637 | 15.32 | |||
| 16 | A | 423 | 397 | 11.46 | |||
| 17 | A | 364 | 342 | 147.51 | |||
| 18 | A | 197 | 185 | 6.45 |
| A | B | C |
|---|---|---|
| 1.51747 | 0.31785 | 0.27831 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.087 | 0.517 | -0.114 |
| C2 | 1.222 | -0.168 | 0.013 |
| O3 | -1.162 | -0.341 | 0.024 |
| H4 | -0.224 | 1.515 | 0.288 |
| H5 | 1.275 | -1.009 | -0.676 |
| H6 | 2.032 | 0.520 | -0.216 |
| H7 | 1.379 | -0.557 | 1.024 |
| H8 | -1.981 | 0.166 | -0.008 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4832 | 1.3827 | 1.0839 | 2.1215 | 2.1212 | 2.1443 | 1.9299 | C2 | 1.4832 | 2.3901 | 2.2358 | 1.0885 | 1.0876 | 1.0942 | 3.2211 | O3 | 1.3827 | 2.3901 | 2.0961 | 2.6216 | 3.3166 | 2.7387 | 0.9647 | H4 | 1.0839 | 2.2358 | 2.0961 | 3.0895 | 2.5161 | 2.7205 | 2.2351 | H5 | 2.1215 | 1.0885 | 2.6216 | 3.0895 | 1.7678 | 1.7622 | 3.5258 | H6 | 2.1212 | 1.0876 | 3.3166 | 2.5161 | 1.7678 | 1.7677 | 4.0345 | H7 | 2.1443 | 1.0942 | 2.7387 | 2.7205 | 1.7622 | 1.7677 | 3.5889 | H8 | 1.9299 | 3.2211 | 0.9647 | 2.2351 | 3.5258 | 4.0345 | 3.5889 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.217 | C1 | C2 | H6 | 110.250 | |
| C1 | C2 | H7 | 111.709 | C1 | O3 | H8 | 109.303 | |
| C2 | C1 | O3 | 112.969 | C2 | C1 | H4 | 120.334 | |
| O3 | C1 | H4 | 115.853 | H5 | C2 | H6 | 108.655 | |
| H5 | C2 | H7 | 107.679 | H6 | C2 | H7 | 108.234 |