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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 | -155.372516 |
| Energy at 298.15K | -155.378864 |
| HF Energy | -154.899361 |
| Nuclear repulsion energy | 113.578457 |
| 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 | 3330 | 3076 | 20.74 | |||
| 2 | A1 | 3166 | 2925 | 41.76 | |||
| 3 | A1 | 1739 | 1607 | 0.53 | |||
| 4 | A1 | 1590 | 1468 | 0.00 | |||
| 5 | A1 | 1309 | 1210 | 1.07 | |||
| 6 | A1 | 1198 | 1106 | 0.06 | |||
| 7 | A1 | 1059 | 978 | 0.03 | |||
| 8 | A1 | 954 | 881 | 1.43 | |||
| 9 | A2 | 3204 | 2959 | 0.00 | |||
| 10 | A2 | 1240 | 1145 | 0.00 | |||
| 11 | A2 | 1102 | 1018 | 0.00 | |||
| 12 | A2 | 971 | 897 | 0.00 | |||
| 13 | A2 | 322 | 298 | 0.00 | |||
| 14 | B1 | 3218 | 2972 | 58.65 | |||
| 15 | B1 | 1163 | 1074 | 5.88 | |||
| 16 | B1 | 921 | 850 | 15.39 | |||
| 17 | B1 | 688 | 636 | 46.61 | |||
| 18 | B2 | 3298 | 3046 | 13.67 | |||
| 19 | B2 | 3158 | 2918 | 42.94 | |||
| 20 | B2 | 1565 | 1446 | 0.00 | |||
| 21 | B2 | 1404 | 1297 | 13.09 | |||
| 22 | B2 | 1311 | 1211 | 3.03 | |||
| 23 | B2 | 956 | 883 | 12.49 | |||
| 24 | B2 | 895 | 826 | 1.32 |
| A | B | C |
|---|---|---|
| 0.43607 | 0.41144 | 0.22998 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | -0.666 | 0.812 |
| C2 | 0.000 | 0.666 | 0.812 |
| C3 | 0.000 | -0.781 | -0.697 |
| C4 | 0.000 | 0.781 | -0.697 |
| H5 | 0.000 | -1.413 | 1.594 |
| H6 | 0.000 | 1.413 | 1.594 |
| H7 | -0.886 | -1.239 | -1.140 |
| H8 | 0.886 | 1.239 | -1.140 |
| H9 | 0.886 | -1.239 | -1.140 |
| H10 | -0.886 | 1.239 | -1.140 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3323 | 1.5134 | 2.0907 | 1.0815 | 2.2213 | 2.2181 | 2.8671 | 2.2181 | 2.8671 | C2 | 1.3323 | 2.0907 | 1.5134 | 2.2213 | 1.0815 | 2.8671 | 2.2181 | 2.8671 | 2.2181 | C3 | 1.5134 | 2.0907 | 1.5618 | 2.3770 | 3.1723 | 1.0909 | 2.2492 | 1.0909 | 2.2492 | C4 | 2.0907 | 1.5134 | 1.5618 | 3.1723 | 2.3770 | 2.2492 | 1.0909 | 2.2492 | 1.0909 | H5 | 1.0815 | 2.2213 | 2.3770 | 3.1723 | 2.8257 | 2.8788 | 3.9099 | 2.8788 | 3.9099 | H6 | 2.2213 | 1.0815 | 3.1723 | 2.3770 | 2.8257 | 3.9099 | 2.8788 | 3.9099 | 2.8788 | H7 | 2.2181 | 2.8671 | 1.0909 | 2.2492 | 2.8788 | 3.9099 | 3.0459 | 1.7722 | 2.4772 | H8 | 2.8671 | 2.2181 | 2.2492 | 1.0909 | 3.9099 | 2.8788 | 3.0459 | 2.4772 | 1.7722 | H9 | 2.2181 | 2.8671 | 1.0909 | 2.2492 | 2.8788 | 3.9099 | 1.7722 | 2.4772 | 3.0459 | H10 | 2.8671 | 2.2181 | 2.2492 | 1.0909 | 3.9099 | 2.8788 | 2.4772 | 1.7722 | 3.0459 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.348 | C1 | C2 | H6 | 133.662 | |
| C1 | C3 | C4 | 85.652 | C1 | C3 | H7 | 115.840 | |
| C1 | C3 | H9 | 115.840 | C2 | C1 | C3 | 94.348 | |
| C2 | C1 | H5 | 133.662 | C2 | C4 | C3 | 85.652 | |
| C2 | C4 | H8 | 115.840 | C2 | C4 | H10 | 115.840 | |
| C3 | C1 | H5 | 131.989 | C3 | C4 | H8 | 114.807 | |
| C3 | C4 | H10 | 114.807 | C4 | C2 | H6 | 131.989 | |
| C4 | C3 | H7 | 114.807 | C4 | C3 | H9 | 114.807 | |
| H7 | C3 | H9 | 108.635 | H8 | C4 | H10 | 108.635 |
Electronic state