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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 | -153.908846 |
| Energy at 298.15K | |
| HF Energy | -153.459942 |
| Nuclear repulsion energy | 73.729412 |
| 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' | 4121 | 3953 | ||||
| 2 | A' | 3132 | 3005 | ||||
| 3 | A' | 3054 | 2929 | ||||
| 4 | A' | 2849 | 2734 | ||||
| 5 | A' | 1539 | 1476 | ||||
| 6 | A' | 1449 | 1390 | ||||
| 7 | A' | 1397 | 1340 | ||||
| 8 | A' | 1173 | 1125 | ||||
| 9 | A' | 1013 | 972 | ||||
| 10 | A' | 644 | 618 | ||||
| 11 | A' | 3652i | 3503i | ||||
| 12 | A" | 3173 | 3044 | ||||
| 13 | A" | 3105 | 2979 | ||||
| 14 | A" | 2142 | 2055 | ||||
| 15 | A" | 1506 | 1445 | ||||
| 16 | A" | 1004 | 963 | ||||
| 17 | A" | 630 | 604 | ||||
| 18 | A" | 198 | 190 |
| A | B | C |
|---|---|---|
| 1.28520 | 0.31843 | 0.28210 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.055 | -0.574 | 0.000 |
| C2 | 0.000 | 0.526 | 0.000 |
| O3 | -1.311 | 0.058 | 0.000 |
| H4 | 2.069 | -0.148 | 0.000 |
| H5 | 0.942 | -1.207 | 0.889 |
| H6 | 0.942 | -1.207 | -0.889 |
| H7 | 0.100 | 1.195 | 0.878 |
| H8 | 0.100 | 1.195 | -0.878 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5249 | 2.4490 | 1.0991 | 1.0971 | 1.0971 | 2.1943 | 2.1943 | C2 | 1.5249 | 1.3919 | 2.1758 | 2.1638 | 2.1638 | 1.1082 | 1.1082 | O3 | 2.4490 | 1.3919 | 3.3854 | 2.7322 | 2.7322 | 2.0133 | 2.0133 | H4 | 1.0991 | 2.1758 | 3.3854 | 1.7831 | 1.7831 | 2.5401 | 2.5401 | H5 | 1.0971 | 2.1638 | 2.7322 | 1.7831 | 1.7787 | 2.5450 | 3.0987 | H6 | 1.0971 | 2.1638 | 2.7322 | 1.7831 | 1.7787 | 3.0987 | 2.5450 | H7 | 2.1943 | 1.1082 | 2.0133 | 2.5401 | 2.5450 | 3.0987 | 1.7566 | H8 | 2.1943 | 1.1082 | 2.0133 | 2.5401 | 3.0987 | 2.5450 | 1.7566 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.123 | C1 | C2 | H7 | 111.910 | |
| C1 | C2 | H8 | 111.910 | C2 | C1 | H4 | 110.989 | |
| C2 | C1 | H5 | 110.159 | C2 | C1 | H6 | 110.159 | |
| O3 | C2 | H7 | 106.725 | O3 | C2 | H8 | 106.725 | |
| H4 | C1 | H5 | 108.572 | H4 | C1 | H6 | 108.572 | |
| H5 | C1 | H6 | 108.323 | H7 | C2 | H8 | 104.839 |
Electronic state