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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.934674 |
| Energy at 298.15K | |
| HF Energy | -153.482725 |
| Nuclear repulsion energy | 73.620694 |
| 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' | 3165 | 3035 | 18.10 | |||
| 2 | A' | 3071 | 2945 | 12.25 | |||
| 3 | A' | 3008 | 2884 | 18.09 | |||
| 4 | A' | 1488 | 1427 | 4.75 | |||
| 5 | A' | 1414 | 1356 | 27.28 | |||
| 6 | A' | 1391 | 1334 | 8.05 | |||
| 7 | A' | 1356 | 1301 | 3.36 | |||
| 8 | A' | 1111 | 1066 | 10.92 | |||
| 9 | A' | 1069 | 1025 | 10.23 | |||
| 10 | A' | 897 | 860 | 0.33 | |||
| 11 | A' | 428 | 410 | 5.43 | |||
| 12 | A" | 3178 | 3047 | 19.40 | |||
| 13 | A" | 3049 | 2924 | 5.91 | |||
| 14 | A" | 1476 | 1416 | 4.47 | |||
| 15 | A" | 1255 | 1203 | 0.16 | |||
| 16 | A" | 853 | 818 | 0.09 | |||
| 17 | A" | 244 | 234 | 2.41 | |||
| 18 | A" | 414i | 397i | 22.94 |
| A | B | C |
|---|---|---|
| 1.29190 | 0.31615 | 0.28081 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.058 | -0.577 | 0.000 |
| C2 | 0.000 | 0.522 | 0.000 |
| O3 | -1.315 | 0.064 | 0.000 |
| H4 | 2.069 | -0.137 | 0.000 |
| H5 | 0.952 | -1.211 | 0.893 |
| H6 | 0.952 | -1.211 | -0.893 |
| H7 | 0.097 | 1.191 | 0.880 |
| H8 | 0.097 | 1.191 | -0.880 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5261 | 2.4579 | 1.1021 | 1.1001 | 1.1001 | 2.1966 | 2.1966 | C2 | 1.5261 | 1.3923 | 2.1713 | 2.1699 | 2.1699 | 1.1096 | 1.1096 | O3 | 2.4579 | 1.3923 | 3.3893 | 2.7497 | 2.7497 | 2.0095 | 2.0095 | H4 | 1.1021 | 2.1713 | 3.3893 | 1.7879 | 1.7879 | 2.5350 | 2.5350 | H5 | 1.1001 | 2.1699 | 2.7497 | 1.7879 | 1.7861 | 2.5496 | 3.1056 | H6 | 1.1001 | 2.1699 | 2.7497 | 1.7879 | 1.7861 | 3.1056 | 2.5496 | H7 | 2.1966 | 1.1096 | 2.0095 | 2.5350 | 2.5496 | 3.1056 | 1.7603 | H8 | 2.1966 | 1.1096 | 2.0095 | 2.5350 | 3.1056 | 2.5496 | 1.7603 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.671 | C1 | C2 | H7 | 111.935 | |
| C1 | C2 | H8 | 111.935 | C2 | C1 | H4 | 110.375 | |
| C2 | C1 | H5 | 110.381 | C2 | C1 | H6 | 110.381 | |
| O3 | C2 | H7 | 106.322 | O3 | C2 | H8 | 106.322 | |
| H4 | C1 | H5 | 108.556 | H4 | C1 | H6 | 108.556 | |
| H5 | C1 | H6 | 108.535 | H7 | C2 | H8 | 104.980 |