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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 | -153.987027 |
| Energy at 298.15K | -153.992084 |
| HF Energy | -153.480027 |
| Nuclear repulsion energy | 77.505971 |
| 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 | 3286 | 3138 | 18.35 | |||
| 2 | A | 3177 | 3034 | 24.04 | |||
| 3 | A | 3136 | 2995 | 25.62 | |||
| 4 | A | 3112 | 2972 | 50.23 | |||
| 5 | A | 3044 | 2907 | 46.35 | |||
| 6 | A | 1537 | 1468 | 1.01 | |||
| 7 | A | 1534 | 1465 | 16.62 | |||
| 8 | A | 1515 | 1447 | 6.19 | |||
| 9 | A | 1493 | 1426 | 7.40 | |||
| 10 | A | 1322 | 1263 | 170.49 | |||
| 11 | A | 1288 | 1231 | 27.14 | |||
| 12 | A | 1204 | 1150 | 3.28 | |||
| 13 | A | 1163 | 1111 | 6.54 | |||
| 14 | A | 1013 | 967 | 27.75 | |||
| 15 | A | 720 | 687 | 31.29 | |||
| 16 | A | 446 | 426 | 3.27 | |||
| 17 | A | 303 | 289 | 9.51 | |||
| 18 | A | 181 | 172 | 1.64 |
| A | B | C |
|---|---|---|
| 1.54935 | 0.36205 | 0.31291 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.551 | -0.047 |
| C2 | -1.126 | 0.171 | 0.017 |
| C3 | 1.190 | 0.232 | 0.080 |
| H4 | -1.931 | -0.550 | -0.126 |
| H5 | -1.240 | 0.661 | 0.991 |
| H6 | -1.172 | 0.929 | -0.777 |
| H7 | 2.118 | -0.318 | -0.020 |
| H8 | 1.122 | 1.261 | -0.272 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4153 | 1.3556 | 2.0230 | 2.0773 | 2.0775 | 2.0411 | 2.0968 | C2 | 1.4153 | 2.3169 | 1.0911 | 1.0967 | 1.0984 | 3.2802 | 2.5144 | C3 | 1.3556 | 2.3169 | 3.2242 | 2.6304 | 2.6073 | 1.0833 | 1.0893 | H4 | 2.0230 | 1.0911 | 3.2242 | 1.7869 | 1.7860 | 4.0571 | 3.5531 | H5 | 2.0773 | 1.0967 | 2.6304 | 1.7869 | 1.7898 | 3.6408 | 2.7452 | H6 | 2.0775 | 1.0984 | 2.6073 | 1.7860 | 1.7898 | 3.5987 | 2.3722 | H7 | 2.0411 | 3.2802 | 1.0833 | 4.0571 | 3.6408 | 3.5987 | 1.8833 | H8 | 2.0968 | 2.5144 | 1.0893 | 3.5531 | 2.7452 | 2.3722 | 1.8833 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.921 | O1 | C2 | H5 | 110.942 | |
| O1 | C2 | H6 | 110.844 | O1 | C3 | H7 | 113.155 | |
| O1 | C3 | H8 | 117.686 | C2 | O1 | C3 | 113.454 | |
| H4 | C2 | H5 | 109.527 | H4 | C2 | H6 | 109.319 | |
| H5 | C2 | H6 | 109.245 | H7 | C3 | H8 | 120.185 |