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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 | -116.398029 |
| Energy at 298.15K | -116.401220 |
| HF Energy | -115.864452 |
| Nuclear repulsion energy | 63.659974 |
| 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 | 3227 | ||||
| 2 | A1 | 3072 | 2995 | ||||
| 3 | A1 | 1683 | 1641 | ||||
| 4 | A1 | 1524 | 1486 | ||||
| 5 | A1 | 1159 | 1129 | ||||
| 6 | A1 | 928 | 905 | ||||
| 7 | A2 | 1021 | 995 | ||||
| 8 | A2 | 825 | 805 | ||||
| 9 | B1 | 3143 | 3064 | ||||
| 10 | B1 | 1108 | 1080 | ||||
| 11 | B1 | 577 | 562 | ||||
| 12 | B2 | 3264 | 3182 | ||||
| 13 | B2 | 1075 | 1048 | ||||
| 14 | B2 | 1042 | 1015 | ||||
| 15 | B2 | 792 | 772 |
| A | B | C |
|---|---|---|
| 0.99897 | 0.72842 | 0.45993 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.865 |
| C2 | 0.000 | 0.650 | -0.502 |
| C3 | 0.000 | -0.650 | -0.502 |
| H4 | 0.000 | 1.581 | -1.040 |
| H5 | 0.000 | -1.581 | -1.040 |
| H6 | 0.914 | 0.000 | 1.455 |
| H7 | -0.914 | 0.000 | 1.455 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5139 | 1.5139 | 2.4760 | 2.4760 | 1.0876 | 1.0876 | C2 | 1.5139 | 1.3009 | 1.0751 | 2.2955 | 2.2557 | 2.2557 | C3 | 1.5139 | 1.3009 | 2.2955 | 1.0751 | 2.2557 | 2.2557 | H4 | 2.4760 | 1.0751 | 2.2955 | 3.1622 | 3.0923 | 3.0923 | H5 | 2.4760 | 2.2955 | 1.0751 | 3.1622 | 3.0923 | 3.0923 | H6 | 1.0876 | 2.2557 | 2.2557 | 3.0923 | 3.0923 | 1.8272 | H7 | 1.0876 | 2.2557 | 2.2557 | 3.0923 | 3.0923 | 1.8272 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.555 | C1 | C2 | H4 | 145.495 | |
| C1 | C3 | C2 | 64.555 | C1 | C3 | H5 | 145.495 | |
| C2 | C1 | C3 | 50.890 | C2 | C1 | H6 | 119.336 | |
| C2 | C1 | H7 | 119.336 | C2 | C3 | H5 | 149.950 | |
| C3 | C1 | H6 | 119.336 | C3 | C1 | H7 | 119.336 | |
| C3 | C2 | H4 | 149.950 | H6 | C1 | H7 | 114.284 |