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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 | -155.175846 |
| Energy at 298.15K | -155.181551 |
| HF Energy | -154.832331 |
| Nuclear repulsion energy | 106.881751 |
| 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 | 3133 | 3024 | 23.77 | |||
| 2 | A1 | 3131 | 3023 | 5.93 | |||
| 3 | A1 | 1796 | 1734 | 2.68 | |||
| 4 | A1 | 1515 | 1462 | 0.06 | |||
| 5 | A1 | 1483 | 1431 | 1.58 | |||
| 6 | A1 | 1111 | 1072 | 15.90 | |||
| 7 | A1 | 1011 | 976 | 2.88 | |||
| 8 | A1 | 693 | 669 | 7.67 | |||
| 9 | A2 | 3227 | 3115 | 0.00 | |||
| 10 | A2 | 1184 | 1143 | 0.00 | |||
| 11 | A2 | 988 | 954 | 0.00 | |||
| 12 | A2 | 642 | 620 | 0.00 | |||
| 13 | B1 | 3241 | 3128 | 28.30 | |||
| 14 | B1 | 1123 | 1084 | 0.78 | |||
| 15 | B1 | 869 | 839 | 68.93 | |||
| 16 | B1 | 784 | 757 | 4.07 | |||
| 17 | B1 | 272 | 263 | 5.31 | |||
| 18 | B2 | 3240 | 3128 | 19.89 | |||
| 19 | B2 | 3127 | 3018 | 18.77 | |||
| 20 | B2 | 1492 | 1440 | 2.79 | |||
| 21 | B2 | 1155 | 1115 | 19.86 | |||
| 22 | B2 | 1135 | 1095 | 2.99 | |||
| 23 | B2 | 891 | 860 | 18.03 | |||
| 24 | B2 | 347 | 335 | 0.71 |
| A | B | C |
|---|---|---|
| 0.61766 | 0.21940 | 0.17331 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.677 |
| C2 | 0.000 | 0.000 | 0.325 |
| H3 | 0.000 | 0.936 | 2.243 |
| H4 | 0.000 | -0.936 | 2.243 |
| C5 | 0.000 | 0.798 | -0.954 |
| C6 | 0.000 | -0.798 | -0.954 |
| H7 | 0.923 | 1.300 | -1.263 |
| H8 | -0.923 | 1.300 | -1.263 |
| H9 | -0.923 | -1.300 | -1.263 |
| H10 | 0.923 | -1.300 | -1.263 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3518 | 1.0943 | 1.0943 | 2.7488 | 2.7488 | 3.3445 | 3.3445 | 3.3445 | 3.3445 | C2 | 1.3518 | 2.1346 | 2.1346 | 1.5072 | 1.5072 | 2.2503 | 2.2503 | 2.2503 | 2.2503 | H3 | 1.0943 | 2.1346 | 1.8725 | 3.1999 | 3.6370 | 3.6443 | 3.6443 | 4.2601 | 4.2601 | H4 | 1.0943 | 2.1346 | 1.8725 | 3.6370 | 3.1999 | 4.2601 | 4.2601 | 3.6443 | 3.6443 | C5 | 2.7488 | 1.5072 | 3.1999 | 3.6370 | 1.5960 | 1.0950 | 1.0950 | 2.3126 | 2.3126 | C6 | 2.7488 | 1.5072 | 3.6370 | 3.1999 | 1.5960 | 2.3126 | 2.3126 | 1.0950 | 1.0950 | H7 | 3.3445 | 2.2503 | 3.6443 | 4.2601 | 1.0950 | 2.3126 | 1.8452 | 3.1878 | 2.5995 | H8 | 3.3445 | 2.2503 | 3.6443 | 4.2601 | 1.0950 | 2.3126 | 1.8452 | 2.5995 | 3.1878 | H9 | 3.3445 | 2.2503 | 4.2601 | 3.6443 | 2.3126 | 1.0950 | 3.1878 | 2.5995 | 1.8452 | H10 | 3.3445 | 2.2503 | 4.2601 | 3.6443 | 2.3126 | 1.0950 | 2.5995 | 3.1878 | 1.8452 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.031 | C1 | C2 | C6 | 148.031 | |
| C2 | C1 | H3 | 121.178 | C2 | C1 | H4 | 121.178 | |
| C2 | C5 | C6 | 58.031 | C2 | C5 | H7 | 118.862 | |
| C2 | C5 | H8 | 118.862 | C2 | C6 | C5 | 58.031 | |
| C2 | C6 | H9 | 118.862 | C2 | C6 | H10 | 118.862 | |
| H3 | C1 | H4 | 117.644 | C5 | C2 | C6 | 63.939 | |
| C5 | C6 | H9 | 117.273 | C5 | C6 | H10 | 117.273 | |
| C6 | C5 | H7 | 117.273 | C6 | C5 | H8 | 117.273 | |
| H7 | C5 | H8 | 114.826 | H9 | C6 | H10 | 114.826 |
Electronic state