| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.678486 |
| Energy at 298.15K | -153.683683 |
| HF Energy | -153.402825 |
| Nuclear repulsion energy | 72.765483 |
| 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' | 3157 | 2961 | 27.57 | |||
| 2 | A' | 3085 | 2893 | 11.67 | |||
| 3 | A' | 3049 | 2859 | 25.28 | |||
| 4 | A' | 1578 | 1480 | 7.39 | |||
| 5 | A' | 1530 | 1435 | 7.38 | |||
| 6 | A' | 1504 | 1410 | 8.27 | |||
| 7 | A' | 1432 | 1343 | 5.12 | |||
| 8 | A' | 1156 | 1084 | 6.74 | |||
| 9 | A' | 1063 | 997 | 15.01 | |||
| 10 | A' | 883 | 828 | 2.37 | |||
| 11 | A' | 427 | 400 | 7.57 | |||
| 12 | A" | 3170 | 2973 | 29.23 | |||
| 13 | A" | 3081 | 2890 | 7.64 | |||
| 14 | A" | 1569 | 1472 | 3.45 | |||
| 15 | A" | 1322 | 1240 | 0.72 | |||
| 16 | A" | 935 | 877 | 0.01 | |||
| 17 | A" | 379 | 355 | 21.80 | |||
| 18 | A" | 216 | 202 | 0.27 |
| A | B | C |
|---|---|---|
| 1.24077 | 0.31090 | 0.27420 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.086 | -0.535 | 0.000 |
| C2 | 0.000 | 0.544 | 0.000 |
| O3 | -1.340 | -0.004 | 0.000 |
| H4 | 2.084 | -0.079 | 0.000 |
| H5 | 0.994 | -1.170 | 0.888 |
| H6 | 0.994 | -1.170 | -0.888 |
| H7 | 0.065 | 1.197 | 0.884 |
| H8 | 0.065 | 1.197 | -0.884 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5307 | 2.4828 | 1.0973 | 1.0958 | 1.0958 | 2.1960 | 2.1960 | C2 | 1.5307 | 1.4474 | 2.1748 | 2.1712 | 2.1712 | 1.1008 | 1.1008 | O3 | 2.4828 | 1.4474 | 3.4242 | 2.7555 | 2.7555 | 2.0489 | 2.0489 | H4 | 1.0973 | 2.1748 | 3.4242 | 1.7799 | 1.7799 | 2.5462 | 2.5462 | H5 | 1.0958 | 2.1712 | 2.7555 | 1.7799 | 1.7764 | 2.5429 | 3.0992 | H6 | 1.0958 | 2.1712 | 2.7555 | 1.7799 | 1.7764 | 3.0992 | 2.5429 | H7 | 2.1960 | 1.1008 | 2.0489 | 2.5462 | 2.5429 | 3.0992 | 1.7671 | H8 | 2.1960 | 1.1008 | 2.0489 | 2.5462 | 3.0992 | 2.5429 | 1.7671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.928 | C1 | C2 | H7 | 112.100 | |
| C1 | C2 | H8 | 112.100 | C2 | C1 | H4 | 110.615 | |
| C2 | C1 | H5 | 110.422 | C2 | C1 | H6 | 110.422 | |
| O3 | C2 | H7 | 106.242 | O3 | C2 | H8 | 106.242 | |
| H4 | C1 | H5 | 108.504 | H4 | C1 | H6 | 108.504 | |
| H5 | C1 | H6 | 108.304 | H7 | C2 | H8 | 106.767 |