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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 | -154.013304 |
| Energy at 298.15K | -154.018379 |
| HF Energy | -153.480056 |
| Nuclear repulsion energy | 77.561481 |
| 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 | 3318 | 3147 | 16.32 | |||
| 2 | A | 3209 | 3044 | 19.51 | |||
| 3 | A | 3157 | 2995 | 25.98 | |||
| 4 | A | 3141 | 2980 | 47.15 | |||
| 5 | A | 3062 | 2905 | 48.52 | |||
| 6 | A | 1531 | 1452 | 11.20 | |||
| 7 | A | 1530 | 1451 | 7.22 | |||
| 8 | A | 1510 | 1433 | 7.42 | |||
| 9 | A | 1488 | 1411 | 3.70 | |||
| 10 | A | 1314 | 1247 | 167.31 | |||
| 11 | A | 1279 | 1214 | 24.30 | |||
| 12 | A | 1198 | 1137 | 2.56 | |||
| 13 | A | 1163 | 1103 | 5.94 | |||
| 14 | A | 1002 | 950 | 29.88 | |||
| 15 | A | 732 | 695 | 33.38 | |||
| 16 | A | 443 | 420 | 3.26 | |||
| 17 | A | 316 | 300 | 9.74 | |||
| 18 | A | 183 | 173 | 1.60 |
| A | B | C |
|---|---|---|
| 1.54318 | 0.36335 | 0.31356 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.553 | -0.046 |
| C2 | -1.125 | 0.172 | 0.016 |
| C3 | 1.187 | 0.234 | 0.081 |
| H4 | -1.929 | -0.548 | -0.128 |
| H5 | -1.239 | 0.661 | 0.989 |
| H6 | -1.167 | 0.928 | -0.776 |
| H7 | 2.113 | -0.312 | -0.027 |
| H8 | 1.113 | 1.260 | -0.272 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4173 | 1.3550 | 2.0219 | 2.0770 | 2.0767 | 2.0361 | 2.0933 | C2 | 1.4173 | 2.3134 | 1.0888 | 1.0945 | 1.0964 | 3.2743 | 2.5046 | C3 | 1.3550 | 2.3134 | 3.2192 | 2.6254 | 2.5995 | 1.0809 | 1.0874 | H4 | 2.0219 | 1.0888 | 3.2192 | 1.7842 | 1.7834 | 4.0501 | 3.5411 | H5 | 2.0770 | 1.0945 | 2.6254 | 1.7842 | 1.7865 | 3.6356 | 2.7348 | H6 | 2.0767 | 1.0964 | 2.5995 | 1.7834 | 1.7865 | 3.5861 | 2.3581 | H7 | 2.0361 | 3.2743 | 1.0809 | 4.0501 | 3.6356 | 3.5861 | 1.8799 | H8 | 2.0933 | 2.5046 | 1.0874 | 3.5411 | 2.7348 | 2.3581 | 1.8799 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.838 | O1 | C2 | H5 | 110.913 | |
| O1 | C2 | H6 | 110.769 | O1 | C3 | H7 | 112.931 | |
| O1 | C3 | H8 | 117.559 | C2 | O1 | C3 | 113.107 | |
| H4 | C2 | H5 | 109.615 | H4 | C2 | H6 | 109.403 | |
| H5 | C2 | H6 | 109.263 | H7 | C3 | H8 | 120.221 |