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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 | -152.875536 |
| Energy at 298.15K | -152.880525 |
| HF Energy | -152.585878 |
| Nuclear repulsion energy | 75.389941 |
| 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 | 3302 | 3130 | 24.84 | |||
| 2 | A | 3196 | 3030 | 19.30 | |||
| 3 | A | 3142 | 2978 | 20.86 | |||
| 4 | A | 3131 | 2969 | 47.91 | |||
| 5 | A | 3066 | 2906 | 32.22 | |||
| 6 | A | 1610 | 1526 | 7.96 | |||
| 7 | A | 1592 | 1509 | 5.25 | |||
| 8 | A | 1562 | 1480 | 3.28 | |||
| 9 | A | 1518 | 1440 | 11.59 | |||
| 10 | A | 1259 | 1194 | 8.52 | |||
| 11 | A | 1222 | 1158 | 127.11 | |||
| 12 | A | 1184 | 1123 | 2.17 | |||
| 13 | A | 1135 | 1076 | 21.90 | |||
| 14 | A | 906 | 859 | 15.59 | |||
| 15 | A | 754 | 715 | 32.63 | |||
| 16 | A | 419 | 397 | 5.34 | |||
| 17 | A | 297 | 282 | 13.88 | |||
| 18 | A | 177 | 167 | 2.42 |
| A | B | C |
|---|---|---|
| 1.48545 | 0.33738 | 0.29215 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.095 | -0.567 | -0.052 |
| C2 | -1.174 | 0.181 | 0.020 |
| C3 | 1.235 | 0.244 | 0.082 |
| H4 | -1.955 | -0.544 | -0.208 |
| H5 | -1.329 | 0.599 | 1.019 |
| H6 | -1.193 | 0.994 | -0.717 |
| H7 | 2.154 | -0.323 | 0.014 |
| H8 | 1.198 | 1.261 | -0.304 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4743 | 1.4059 | 2.0562 | 2.1294 | 2.1301 | 2.0742 | 2.1497 | C2 | 1.4743 | 2.4109 | 1.0899 | 1.0945 | 1.0973 | 3.3654 | 2.6262 | C3 | 1.4059 | 2.4109 | 3.2994 | 2.7535 | 2.6645 | 1.0814 | 1.0882 | H4 | 2.0562 | 1.0899 | 3.2994 | 1.7901 | 1.7900 | 4.1208 | 3.6345 | H5 | 2.1294 | 1.0945 | 2.7535 | 1.7901 | 1.7857 | 3.7404 | 2.9283 | H6 | 2.1301 | 1.0973 | 2.6645 | 1.7900 | 1.7857 | 3.6703 | 2.4415 | H7 | 2.0742 | 3.3654 | 1.0814 | 4.1208 | 3.7404 | 3.6703 | 1.8772 | H8 | 2.1497 | 2.6262 | 1.0882 | 3.6345 | 2.9283 | 2.4415 | 1.8772 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 105.642 | O1 | C2 | H5 | 111.118 | |
| O1 | C2 | H6 | 111.005 | O1 | C3 | H7 | 112.353 | |
| O1 | C3 | H8 | 118.511 | C2 | O1 | C3 | 113.640 | |
| H4 | C2 | H5 | 110.068 | H4 | C2 | H6 | 109.852 | |
| H5 | C2 | H6 | 109.114 | H7 | C3 | H8 | 119.812 |