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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 | -153.979419 |
| Energy at 298.15K | -153.984489 |
| HF Energy | -153.455842 |
| Nuclear repulsion energy | 77.609978 |
| 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 | 3338 | 3153 | 11.64 | |||
| 2 | A | 3224 | 3045 | 13.21 | |||
| 3 | A | 3179 | 3002 | 19.25 | |||
| 4 | A | 3165 | 2989 | 32.45 | |||
| 5 | A | 3082 | 2911 | 38.03 | |||
| 6 | A | 1537 | 1452 | 12.63 | |||
| 7 | A | 1529 | 1444 | 4.41 | |||
| 8 | A | 1522 | 1438 | 4.81 | |||
| 9 | A | 1486 | 1403 | 3.49 | |||
| 10 | A | 1314 | 1241 | 152.67 | |||
| 11 | A | 1281 | 1210 | 24.32 | |||
| 12 | A | 1198 | 1131 | 1.32 | |||
| 13 | A | 1163 | 1098 | 5.62 | |||
| 14 | A | 999 | 943 | 27.03 | |||
| 15 | A | 738 | 697 | 31.63 | |||
| 16 | A | 443 | 418 | 3.58 | |||
| 17 | A | 314 | 297 | 8.96 | |||
| 18 | A | 184 | 173 | 1.52 |
| A | B | C |
|---|---|---|
| 1.54634 | 0.36361 | 0.31378 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.553 | -0.046 |
| C2 | -1.124 | 0.171 | 0.016 |
| C3 | 1.187 | 0.234 | 0.081 |
| H4 | -1.928 | -0.545 | -0.137 |
| H5 | -1.244 | 0.654 | 0.989 |
| H6 | -1.163 | 0.934 | -0.768 |
| H7 | 2.111 | -0.312 | -0.028 |
| H8 | 1.115 | 1.257 | -0.274 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4165 | 1.3547 | 2.0222 | 2.0762 | 2.0758 | 2.0343 | 2.0920 | C2 | 1.4165 | 2.3125 | 1.0879 | 1.0928 | 1.0946 | 3.2717 | 2.5052 | C3 | 1.3547 | 2.3125 | 3.2186 | 2.6285 | 2.5950 | 1.0794 | 1.0852 | H4 | 2.0222 | 1.0879 | 3.2186 | 1.7815 | 1.7808 | 4.0482 | 3.5396 | H5 | 2.0762 | 1.0928 | 2.6285 | 1.7815 | 1.7812 | 3.6366 | 2.7429 | H6 | 2.0758 | 1.0946 | 2.5950 | 1.7808 | 1.7812 | 3.5812 | 2.3536 | H7 | 2.0343 | 3.2717 | 1.0794 | 4.0482 | 3.6366 | 3.5812 | 1.8749 | H8 | 2.0920 | 2.5052 | 1.0852 | 3.5396 | 2.7429 | 2.3536 | 1.8749 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.965 | O1 | C2 | H5 | 111.012 | |
| O1 | C2 | H6 | 110.870 | O1 | C3 | H7 | 112.908 | |
| O1 | C3 | H8 | 117.638 | C2 | O1 | C3 | 113.112 | |
| H4 | C2 | H5 | 109.557 | H4 | C2 | H6 | 109.368 | |
| H5 | C2 | H6 | 109.034 | H7 | C3 | H8 | 120.037 |