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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -267.665243 |
| Energy at 298.15K | -267.672423 |
| HF Energy | -266.841681 |
| Nuclear repulsion energy | 177.455927 |
| 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' | 3671 | 3530 | ||||
| 2 | A' | 3157 | 3035 | ||||
| 3 | A' | 3076 | 2958 | ||||
| 4 | A' | 3067 | 2950 | ||||
| 5 | A' | 1815 | 1746 | ||||
| 6 | A' | 1547 | 1487 | ||||
| 7 | A' | 1517 | 1459 | ||||
| 8 | A' | 1467 | 1411 | ||||
| 9 | A' | 1445 | 1389 | ||||
| 10 | A' | 1335 | 1283 | ||||
| 11 | A' | 1188 | 1142 | ||||
| 12 | A' | 1111 | 1068 | ||||
| 13 | A' | 1034 | 994 | ||||
| 14 | A' | 828 | 796 | ||||
| 15 | A' | 609 | 586 | ||||
| 16 | A' | 468 | 450 | ||||
| 17 | A' | 254 | 244 | ||||
| 18 | A" | 3165 | 3043 | ||||
| 19 | A" | 3107 | 2988 | ||||
| 20 | A" | 1541 | 1482 | ||||
| 21 | A" | 1309 | 1258 | ||||
| 22 | A" | 1137 | 1093 | ||||
| 23 | A" | 827 | 796 | ||||
| 24 | A" | 676 | 650 | ||||
| 25 | A" | 523 | 502 | ||||
| 26 | A" | 217 | 209 | ||||
| 27 | A" | 59 | 57 |
| A | B | C |
|---|---|---|
| 0.33261 | 0.12722 | 0.09527 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.568 | 0.000 |
| C2 | -0.608 | -0.815 | 0.000 |
| C3 | 0.450 | -1.913 | 0.000 |
| O4 | -0.967 | 1.532 | 0.000 |
| O5 | 1.193 | 0.832 | 0.000 |
| H6 | -1.268 | -0.887 | 0.877 |
| H7 | -1.268 | -0.887 | -0.877 |
| H8 | -0.026 | -2.901 | 0.000 |
| H9 | 1.092 | -1.835 | -0.884 |
| H10 | 1.092 | -1.835 | 0.884 |
| H11 | -0.484 | 2.385 | 0.000 |
| C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5106 | 2.5213 | 1.3653 | 1.2221 | 2.1197 | 2.1197 | 3.4692 | 2.7832 | 2.7832 | 1.8803 | C2 | 1.5106 | 1.5248 | 2.3741 | 2.4409 | 1.0996 | 1.0996 | 2.1662 | 2.1707 | 2.1707 | 3.2022 | C3 | 2.5213 | 1.5248 | 3.7248 | 2.8442 | 2.1843 | 2.1843 | 1.0967 | 1.0955 | 1.0955 | 4.3981 | O4 | 1.3653 | 2.3741 | 3.7248 | 2.2702 | 2.5907 | 2.5907 | 4.5321 | 4.0440 | 4.0440 | 0.9801 | O5 | 1.2221 | 2.4409 | 2.8442 | 2.2702 | 3.1276 | 3.1276 | 3.9275 | 2.8115 | 2.8115 | 2.2852 | H6 | 2.1197 | 1.0996 | 2.1843 | 2.5907 | 3.1276 | 1.7535 | 2.5236 | 3.0931 | 2.5429 | 3.4771 | H7 | 2.1197 | 1.0996 | 2.1843 | 2.5907 | 3.1276 | 1.7535 | 2.5236 | 2.5429 | 3.0931 | 3.4771 | H8 | 3.4692 | 2.1662 | 1.0967 | 4.5321 | 3.9275 | 2.5236 | 2.5236 | 1.7800 | 1.7800 | 5.3060 | H9 | 2.7832 | 2.1707 | 1.0955 | 4.0440 | 2.8115 | 3.0931 | 2.5429 | 1.7800 | 1.7683 | 4.5901 | H10 | 2.7832 | 2.1707 | 1.0955 | 4.0440 | 2.8115 | 2.5429 | 3.0931 | 1.7800 | 1.7683 | 4.5901 | H11 | 1.8803 | 3.2022 | 4.3981 | 0.9801 | 2.2852 | 3.4771 | 3.4771 | 5.3060 | 4.5901 | 4.5901 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 112.325 | C1 | C2 | H6 | 107.560 | |
| C1 | C2 | H7 | 107.560 | C1 | O4 | H11 | 105.410 | |
| C2 | C1 | O4 | 111.187 | C2 | C1 | O5 | 126.240 | |
| C2 | C3 | H8 | 110.380 | C2 | C3 | H9 | 110.805 | |
| C2 | C3 | H10 | 110.805 | C3 | C2 | H6 | 111.649 | |
| C3 | C2 | H7 | 111.649 | O4 | C1 | O5 | 122.573 | |
| H6 | C2 | H7 | 105.755 | H8 | C3 | H9 | 108.573 | |
| H8 | C3 | H10 | 108.573 | H9 | C3 | H10 | 107.614 |