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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 | -155.451121 |
| Energy at 298.15K | -155.456860 |
| HF Energy | -154.913321 |
| Nuclear repulsion energy | 109.075468 |
| 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 | 3169 | 3011 | 11.83 | |||
| 2 | A1 | 3158 | 3001 | 6.86 | |||
| 3 | A1 | 1846 | 1754 | 1.20 | |||
| 4 | A1 | 1511 | 1436 | 0.01 | |||
| 5 | A1 | 1465 | 1392 | 1.40 | |||
| 6 | A1 | 1078 | 1024 | 3.09 | |||
| 7 | A1 | 1055 | 1003 | 8.65 | |||
| 8 | A1 | 755 | 718 | 5.01 | |||
| 9 | A2 | 3244 | 3083 | 0.00 | |||
| 10 | A2 | 1191 | 1132 | 0.00 | |||
| 11 | A2 | 975 | 927 | 0.00 | |||
| 12 | A2 | 629 | 598 | 0.00 | |||
| 13 | B1 | 3256 | 3094 | 13.02 | |||
| 14 | B1 | 1116 | 1060 | 1.78 | |||
| 15 | B1 | 873 | 829 | 46.82 | |||
| 16 | B1 | 771 | 733 | 1.09 | |||
| 17 | B1 | 272 | 258 | 5.26 | |||
| 18 | B2 | 3265 | 3103 | 9.92 | |||
| 19 | B2 | 3155 | 2998 | 11.58 | |||
| 20 | B2 | 1478 | 1405 | 2.49 | |||
| 21 | B2 | 1156 | 1098 | 7.89 | |||
| 22 | B2 | 1079 | 1026 | 4.85 | |||
| 23 | B2 | 922 | 876 | 13.05 | |||
| 24 | B2 | 352 | 334 | 0.56 |
| A | B | C |
|---|---|---|
| 0.65067 | 0.22780 | 0.18097 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.654 |
| C2 | 0.000 | 0.000 | 0.307 |
| H3 | 0.000 | 0.896 | 2.173 |
| H4 | 0.000 | -0.896 | 2.173 |
| C5 | 0.000 | 0.747 | -0.894 |
| C6 | 0.000 | -0.747 | -0.894 |
| H7 | 0.918 | 0.926 | -1.347 |
| H8 | -0.918 | 0.926 | -1.347 |
| H9 | -0.918 | -0.926 | -1.347 |
| H10 | 0.918 | -0.926 | -1.347 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3476 | 1.0353 | 1.0353 | 2.6552 | 2.6552 | 3.2727 | 3.2727 | 3.2727 | 3.2727 | C2 | 1.3476 | 2.0705 | 2.0705 | 1.4139 | 1.4139 | 2.1063 | 2.1063 | 2.1063 | 2.1063 | H3 | 1.0353 | 2.0705 | 1.7915 | 3.0705 | 3.4794 | 3.6386 | 3.6386 | 4.0692 | 4.0692 | H4 | 1.0353 | 2.0705 | 1.7915 | 3.4794 | 3.0705 | 4.0692 | 4.0692 | 3.6386 | 3.6386 | C5 | 2.6552 | 1.4139 | 3.0705 | 3.4794 | 1.4948 | 1.0395 | 1.0395 | 1.9621 | 1.9621 | C6 | 2.6552 | 1.4139 | 3.4794 | 3.0705 | 1.4948 | 1.9621 | 1.9621 | 1.0395 | 1.0395 | H7 | 3.2727 | 2.1063 | 3.6386 | 4.0692 | 1.0395 | 1.9621 | 1.8359 | 2.6082 | 1.8525 | H8 | 3.2727 | 2.1063 | 3.6386 | 4.0692 | 1.0395 | 1.9621 | 1.8359 | 1.8525 | 2.6082 | H9 | 3.2727 | 2.1063 | 4.0692 | 3.6386 | 1.9621 | 1.0395 | 2.6082 | 1.8525 | 1.8359 | H10 | 3.2727 | 2.1063 | 4.0692 | 3.6386 | 1.9621 | 1.0395 | 1.8525 | 2.6082 | 1.8359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.089 | C1 | C2 | C6 | 148.089 | |
| C2 | C1 | H3 | 120.095 | C2 | C1 | H4 | 120.095 | |
| C2 | C5 | C6 | 58.089 | C2 | C5 | H7 | 117.487 | |
| C2 | C5 | H8 | 117.487 | C2 | C6 | C5 | 58.089 | |
| C2 | C6 | H9 | 117.487 | C2 | C6 | H10 | 117.487 | |
| H3 | C1 | H4 | 119.811 | C5 | C2 | C6 | 63.822 | |
| C5 | C6 | H9 | 99.907 | C5 | C6 | H10 | 99.907 | |
| C6 | C5 | H7 | 99.907 | C6 | C5 | H8 | 99.907 | |
| H7 | C5 | H8 | 124.027 | H9 | C6 | H10 | 124.027 |
Electronic state