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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 | -116.275055 |
| Energy at 298.15K | -116.278306 |
| HF Energy | -115.829844 |
| Nuclear repulsion energy | 63.935011 |
| 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 | 3419 | 3419 | 0.07 | |||
| 2 | A1 | 3167 | 3167 | 58.10 | |||
| 3 | A1 | 1783 | 1783 | 13.39 | |||
| 4 | A1 | 1597 | 1597 | 4.93 | |||
| 5 | A1 | 1222 | 1222 | 0.38 | |||
| 6 | A1 | 971 | 971 | 2.53 | |||
| 7 | A2 | 1058 | 1058 | 0.00 | |||
| 8 | A2 | 850 | 850 | 0.00 | |||
| 9 | B1 | 3240 | 3240 | 53.79 | |||
| 10 | B1 | 1153 | 1153 | 2.50 | |||
| 11 | B1 | 590 | 590 | 71.22 | |||
| 12 | B2 | 3372 | 3372 | 0.01 | |||
| 13 | B2 | 1132 | 1132 | 28.79 | |||
| 14 | B2 | 1095 | 1095 | 23.45 | |||
| 15 | B2 | 835 | 835 | 11.32 |
| A | B | C |
|---|---|---|
| 1.00753 | 0.73534 | 0.46390 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.860 |
| C2 | 0.000 | 0.648 | -0.499 |
| C3 | 0.000 | -0.648 | -0.499 |
| H4 | 0.000 | 1.575 | -1.037 |
| H5 | 0.000 | -1.575 | -1.037 |
| H6 | 0.907 | 0.000 | 1.454 |
| H7 | -0.907 | 0.000 | 1.454 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5056 | 1.5056 | 2.4648 | 2.4648 | 1.0848 | 1.0848 | C2 | 1.5056 | 1.2958 | 1.0712 | 2.2866 | 2.2495 | 2.2495 | C3 | 1.5056 | 1.2958 | 2.2866 | 1.0712 | 2.2495 | 2.2495 | H4 | 2.4648 | 1.0712 | 2.2866 | 3.1494 | 3.0834 | 3.0834 | H5 | 2.4648 | 2.2866 | 1.0712 | 3.1494 | 3.0834 | 3.0834 | H6 | 1.0848 | 2.2495 | 2.2495 | 3.0834 | 3.0834 | 1.8144 | H7 | 1.0848 | 2.2495 | 2.2495 | 3.0834 | 3.0834 | 1.8144 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.512 | C1 | C2 | H4 | 145.579 | |
| C1 | C3 | C2 | 64.512 | C1 | C3 | H5 | 145.579 | |
| C2 | C1 | C3 | 50.976 | C2 | C1 | H6 | 119.666 | |
| C2 | C1 | H7 | 119.666 | C2 | C3 | H5 | 149.909 | |
| C3 | C1 | H6 | 119.666 | C3 | C1 | H7 | 119.666 | |
| C3 | C2 | H4 | 149.909 | H6 | C1 | H7 | 113.497 |