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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 | -115.472096 |
| Energy at 298.15K | -115.475268 |
| HF Energy | -115.158745 |
| Nuclear repulsion energy | 62.611634 |
| 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 | 3311 | 3241 | ||||
| 2 | A1 | 3105 | 3039 | ||||
| 3 | A1 | 1639 | 1604 | ||||
| 4 | A1 | 1557 | 1524 | ||||
| 5 | A1 | 1116 | 1092 | ||||
| 6 | A1 | 913 | 894 | ||||
| 7 | A2 | 1041 | 1019 | ||||
| 8 | A2 | 835 | 817 | ||||
| 9 | B1 | 3189 | 3121 | ||||
| 10 | B1 | 1113 | 1089 | ||||
| 11 | B1 | 613 | 600 | ||||
| 12 | B2 | 3262 | 3193 | ||||
| 13 | B2 | 1118 | 1094 | ||||
| 14 | B2 | 1091 | 1068 | ||||
| 15 | B2 | 686 | 672 |
| A | B | C |
|---|---|---|
| 0.98298 | 0.69097 | 0.44219 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.896 |
| C2 | 0.000 | 0.658 | -0.516 |
| C3 | 0.000 | -0.658 | -0.516 |
| H4 | 0.000 | 1.581 | -1.070 |
| H5 | 0.000 | -1.581 | -1.070 |
| H6 | 0.922 | 0.000 | 1.476 |
| H7 | -0.922 | 0.000 | 1.476 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5571 | 1.5571 | 2.5223 | 2.5223 | 1.0891 | 1.0891 | C2 | 1.5571 | 1.3164 | 1.0765 | 2.3070 | 2.2911 | 2.2911 | C3 | 1.5571 | 1.3164 | 2.3070 | 1.0765 | 2.2911 | 2.2911 | H4 | 2.5223 | 1.0765 | 2.3070 | 3.1625 | 3.1353 | 3.1353 | H5 | 2.5223 | 2.3070 | 1.0765 | 3.1625 | 3.1353 | 3.1353 | H6 | 1.0891 | 2.2911 | 2.2911 | 3.1353 | 3.1353 | 1.8430 | H7 | 1.0891 | 2.2911 | 2.2911 | 3.1353 | 3.1353 | 1.8430 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.994 | C1 | C2 | H4 | 145.976 | |
| C1 | C3 | C2 | 64.994 | C1 | C3 | H5 | 145.976 | |
| C2 | C1 | C3 | 50.013 | C2 | C1 | H6 | 118.887 | |
| C2 | C1 | H7 | 118.887 | C2 | C3 | H5 | 149.030 | |
| C3 | C1 | H6 | 118.887 | C3 | C1 | H7 | 118.887 | |
| C3 | C2 | H4 | 149.030 | H6 | C1 | H7 | 115.577 |