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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 | -154.148565 |
| Energy at 298.15K | -154.153542 |
| HF Energy | -153.521057 |
| Nuclear repulsion energy | 74.881262 |
| 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 | 3822 | 3720 | ||||
| 2 | A | 3153 | 3069 | ||||
| 3 | A | 3125 | 3041 | ||||
| 4 | A | 3074 | 2992 | ||||
| 5 | A | 2990 | 2910 | ||||
| 6 | A | 1501 | 1460 | ||||
| 7 | A | 1480 | 1440 | ||||
| 8 | A | 1452 | 1413 | ||||
| 9 | A | 1394 | 1357 | ||||
| 10 | A | 1276 | 1242 | ||||
| 11 | A | 1203 | 1170 | ||||
| 12 | A | 1065 | 1037 | ||||
| 13 | A | 1031 | 1004 | ||||
| 14 | A | 930 | 905 | ||||
| 15 | A | 601 | 585 | ||||
| 16 | A | 407 | 396 | ||||
| 17 | A | 371 | 361 | ||||
| 18 | A | 181 | 176 |
| A | B | C |
|---|---|---|
| 1.51974 | 0.31577 | 0.27657 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.513 | -0.106 |
| C2 | 1.227 | -0.166 | 0.013 |
| O3 | -1.166 | -0.343 | 0.021 |
| H4 | -0.234 | 1.525 | 0.261 |
| H5 | 1.294 | -0.997 | -0.695 |
| H6 | 2.034 | 0.537 | -0.197 |
| H7 | 1.384 | -0.578 | 1.020 |
| H8 | -1.977 | 0.176 | 0.005 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4868 | 1.3813 | 1.0859 | 2.1311 | 2.1263 | 2.1521 | 1.9204 | C2 | 1.4868 | 2.3996 | 2.2487 | 1.0932 | 1.0912 | 1.0990 | 3.2225 | O3 | 1.3813 | 2.3996 | 2.1019 | 2.6438 | 3.3264 | 2.7491 | 0.9633 | H4 | 1.0859 | 2.2487 | 2.1019 | 3.0995 | 2.5160 | 2.7597 | 2.2192 | H5 | 2.1311 | 1.0932 | 2.6438 | 3.0995 | 1.7744 | 1.7676 | 3.5448 | H6 | 2.1263 | 1.0912 | 3.3264 | 2.5160 | 1.7744 | 1.7739 | 4.0328 | H7 | 2.1521 | 1.0990 | 2.7491 | 2.7597 | 1.7676 | 1.7739 | 3.5912 | H8 | 1.9204 | 3.2225 | 0.9633 | 2.2192 | 3.5448 | 4.0328 | 3.5912 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.454 | C1 | C2 | H6 | 110.193 | |
| C1 | C2 | H7 | 111.790 | C1 | O3 | H8 | 108.674 | |
| C2 | C1 | O3 | 113.531 | C2 | C1 | H4 | 121.076 | |
| O3 | C1 | H4 | 116.339 | H5 | C2 | H6 | 108.647 | |
| H5 | C2 | H7 | 107.472 | H6 | C2 | H7 | 108.178 |