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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 | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.279751 |
| Energy at 298.15K | -116.282910 |
| HF Energy | -115.829871 |
| Nuclear repulsion energy | 62.916087 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3308 | 3199 | ||||
| 2 | A1 | 3075 | 2974 | ||||
| 3 | A1 | 1669 | 1614 | ||||
| 4 | A1 | 1506 | 1456 | ||||
| 5 | A1 | 1168 | 1129 | ||||
| 6 | A1 | 918 | 887 | ||||
| 7 | A2 | 1009 | 975 | ||||
| 8 | A2 | 804 | 777 | ||||
| 9 | B1 | 3154 | 3050 | ||||
| 10 | B1 | 1093 | 1057 | ||||
| 11 | B1 | 567 | 548 | ||||
| 12 | B2 | 3265 | 3157 | ||||
| 13 | B2 | 1062 | 1027 | ||||
| 14 | B2 | 1027 | 993 | ||||
| 15 | B2 | 781 | 755 |
| A | B | C |
|---|---|---|
| 0.97102 | 0.71553 | 0.44989 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.871 |
| C2 | 0.000 | 0.660 | -0.505 |
| C3 | 0.000 | -0.660 | -0.505 |
| H4 | 0.000 | 1.602 | -1.055 |
| H5 | 0.000 | -1.602 | -1.055 |
| H6 | 0.925 | 0.000 | 1.473 |
| H7 | -0.925 | 0.000 | 1.473 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5267 | 1.5267 | 2.5056 | 2.5056 | 1.1034 | 1.1034 | C2 | 1.5267 | 1.3204 | 1.0908 | 2.3284 | 2.2813 | 2.2813 | C3 | 1.5267 | 1.3204 | 2.3284 | 1.0908 | 2.2813 | 2.2813 | H4 | 2.5056 | 1.0908 | 2.3284 | 3.2049 | 3.1325 | 3.1325 | H5 | 2.5056 | 2.3284 | 1.0908 | 3.2049 | 3.1325 | 3.1325 | H6 | 1.1034 | 2.2813 | 2.2813 | 3.1325 | 3.1325 | 1.8501 | H7 | 1.1034 | 2.2813 | 2.2813 | 3.1325 | 3.1325 | 1.8501 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.378 | C1 | C2 | H4 | 145.875 | |
| C1 | C3 | C2 | 64.378 | C1 | C3 | H5 | 145.875 | |
| C2 | C1 | C3 | 51.243 | C2 | C1 | H6 | 119.439 | |
| C2 | C1 | H7 | 119.439 | C2 | C3 | H5 | 149.747 | |
| C3 | C1 | H6 | 119.439 | C3 | C1 | H7 | 119.439 | |
| C3 | C2 | H4 | 149.747 | H6 | C1 | H7 | 113.937 |