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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 | -155.478578 |
| Energy at 298.15K | -155.484828 |
| HF Energy | -154.909022 |
| Nuclear repulsion energy | 113.461406 |
| 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 | 3085 | 21.46 | |||
| 2 | A1 | 3144 | 2937 | 37.35 | |||
| 3 | A1 | 1651 | 1543 | 0.68 | |||
| 4 | A1 | 1552 | 1450 | 0.05 | |||
| 5 | A1 | 1263 | 1180 | 0.84 | |||
| 6 | A1 | 1175 | 1098 | 0.02 | |||
| 7 | A1 | 1043 | 975 | 0.00 | |||
| 8 | A1 | 933 | 872 | 0.95 | |||
| 9 | A2 | 3197 | 2987 | 0.00 | |||
| 10 | A2 | 1204 | 1125 | 0.00 | |||
| 11 | A2 | 1062 | 992 | 0.00 | |||
| 12 | A2 | 922 | 861 | 0.00 | |||
| 13 | A2 | 292 | 272 | 0.00 | |||
| 14 | B1 | 3210 | 2999 | 48.28 | |||
| 15 | B1 | 1134 | 1059 | 4.42 | |||
| 16 | B1 | 901 | 842 | 13.05 | |||
| 17 | B1 | 660 | 616 | 41.53 | |||
| 18 | B2 | 3271 | 3056 | 12.96 | |||
| 19 | B2 | 3139 | 2933 | 35.35 | |||
| 20 | B2 | 1530 | 1429 | 0.00 | |||
| 21 | B2 | 1370 | 1281 | 10.24 | |||
| 22 | B2 | 1269 | 1186 | 3.24 | |||
| 23 | B2 | 943 | 882 | 9.65 | |||
| 24 | B2 | 857 | 801 | 1.39 |
| A | B | C |
|---|---|---|
| 0.43365 | 0.41223 | 0.22953 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.673 | 0.811 |
| C2 | 0.000 | -0.673 | 0.811 |
| C3 | 0.000 | 0.781 | -0.696 |
| C4 | 0.000 | -0.781 | -0.696 |
| H5 | 0.000 | 1.418 | 1.594 |
| H6 | 0.000 | -1.418 | 1.594 |
| H7 | 0.886 | 1.235 | -1.140 |
| H8 | -0.886 | -1.235 | -1.140 |
| H9 | -0.886 | 1.235 | -1.140 |
| H10 | 0.886 | -1.235 | -1.140 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3455 | 1.5108 | 2.0940 | 1.0809 | 2.2324 | 2.2149 | 2.8688 | 2.2149 | 2.8688 | C2 | 1.3455 | 2.0940 | 1.5108 | 2.2324 | 1.0809 | 2.8688 | 2.2149 | 2.8688 | 2.2149 | C3 | 1.5108 | 2.0940 | 1.5623 | 2.3769 | 3.1749 | 1.0898 | 2.2467 | 1.0898 | 2.2467 | C4 | 2.0940 | 1.5108 | 1.5623 | 3.1749 | 2.3769 | 2.2467 | 1.0898 | 2.2467 | 1.0898 | H5 | 1.0809 | 2.2324 | 2.3769 | 3.1749 | 2.8356 | 2.8794 | 3.9111 | 2.8794 | 3.9111 | H6 | 2.2324 | 1.0809 | 3.1749 | 2.3769 | 2.8356 | 3.9111 | 2.8794 | 3.9111 | 2.8794 | H7 | 2.2149 | 2.8688 | 1.0898 | 2.2467 | 2.8794 | 3.9111 | 3.0401 | 1.7715 | 2.4707 | H8 | 2.8688 | 2.2149 | 2.2467 | 1.0898 | 3.9111 | 2.8794 | 3.0401 | 2.4707 | 1.7715 | H9 | 2.2149 | 2.8688 | 1.0898 | 2.2467 | 2.8794 | 3.9111 | 1.7715 | 2.4707 | 3.0401 | H10 | 2.8688 | 2.2149 | 2.2467 | 1.0898 | 3.9111 | 2.8794 | 2.4707 | 1.7715 | 3.0401 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.113 | C1 | C2 | H6 | 133.573 | |
| C1 | C3 | C4 | 85.887 | C1 | C3 | H7 | 115.843 | |
| C1 | C3 | H9 | 115.843 | C2 | C1 | C3 | 94.113 | |
| C2 | C1 | H5 | 133.573 | C2 | C4 | C3 | 85.887 | |
| C2 | C4 | H8 | 115.843 | C2 | C4 | H10 | 115.843 | |
| C3 | C1 | H5 | 132.314 | C3 | C4 | H8 | 114.631 | |
| C3 | C4 | H10 | 114.631 | C4 | C2 | H6 | 132.314 | |
| C4 | C3 | H7 | 114.631 | C4 | C3 | H9 | 114.631 | |
| H7 | C3 | H9 | 108.736 | H8 | C4 | H10 | 108.736 |
Electronic state