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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 | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.280980 |
| Energy at 298.15K | -116.284135 |
| HF Energy | -115.829908 |
| Nuclear repulsion energy | 62.916666 |
| 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 | 3302 | 3232 | ||||
| 2 | A1 | 3070 | 3005 | ||||
| 3 | A1 | 1677 | 1641 | ||||
| 4 | A1 | 1504 | 1473 | ||||
| 5 | A1 | 1167 | 1143 | ||||
| 6 | A1 | 916 | 897 | ||||
| 7 | A2 | 1007 | 985 | ||||
| 8 | A2 | 797 | 780 | ||||
| 9 | B1 | 3146 | 3079 | ||||
| 10 | B1 | 1090 | 1067 | ||||
| 11 | B1 | 563 | 551 | ||||
| 12 | B2 | 3259 | 3190 | ||||
| 13 | B2 | 1063 | 1041 | ||||
| 14 | B2 | 1027 | 1006 | ||||
| 15 | B2 | 783 | 766 |
| A | B | C |
|---|---|---|
| 0.97167 | 0.71513 | 0.44988 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.872 |
| 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 | 1.5269 | 1.5269 | 2.5059 | 2.5059 | 1.1037 | 1.1037 | C2 | 1.5269 | 1.3197 | 1.0910 | 2.3279 | 2.2818 | 2.2818 | C3 | 1.5269 | 1.3197 | 2.3279 | 1.0910 | 2.2818 | 2.2818 | H4 | 2.5059 | 1.0910 | 2.3279 | 3.2044 | 3.1331 | 3.1331 | H5 | 2.5059 | 2.3279 | 1.0910 | 3.2044 | 3.1331 | 3.1331 | H6 | 1.1037 | 2.2818 | 2.2818 | 3.1331 | 3.1331 | 1.8504 | H7 | 1.1037 | 2.2818 | 2.2818 | 3.1331 | 3.1331 | 1.8504 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.396 | C1 | C2 | H4 | 145.869 | |
| C1 | C3 | C2 | 64.396 | C1 | C3 | H5 | 145.869 | |
| C2 | C1 | C3 | 51.209 | C2 | C1 | H6 | 119.450 | |
| C2 | C1 | H7 | 119.450 | C2 | C3 | H5 | 149.736 | |
| C3 | C1 | H6 | 119.450 | C3 | C1 | H7 | 119.450 | |
| C3 | C2 | H4 | 149.736 | H6 | C1 | H7 | 113.922 |