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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 | -25.832970 |
| Energy at 298.15K | -25.838622 |
| HF Energy | -25.352585 |
| Nuclear repulsion energy | 57.855242 |
| 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 | 3183 | 3022 | 14.60 | |||
| 2 | A1 | 3170 | 3009 | 11.52 | |||
| 3 | A1 | 1852 | 1758 | 1.14 | |||
| 4 | A1 | 1509 | 1432 | 0.01 | |||
| 5 | A1 | 1456 | 1382 | 0.54 | |||
| 6 | A1 | 1065 | 1011 | 6.45 | |||
| 7 | A1 | 1051 | 998 | 5.59 | |||
| 8 | A1 | 738 | 701 | 6.69 | |||
| 9 | A2 | 3271 | 3105 | 0.00 | |||
| 10 | A2 | 1176 | 1117 | 0.00 | |||
| 11 | A2 | 954 | 906 | 0.00 | |||
| 12 | A2 | 612 | 581 | 0.00 | |||
| 13 | B1 | 3282 | 3116 | 23.59 | |||
| 14 | B1 | 1106 | 1050 | 2.31 | |||
| 15 | B1 | 828 | 787 | 71.08 | |||
| 16 | B1 | 757 | 719 | 1.09 | |||
| 17 | B1 | 285 | 270 | 5.48 | |||
| 18 | B2 | 3277 | 3111 | 13.48 | |||
| 19 | B2 | 3167 | 3007 | 18.04 | |||
| 20 | B2 | 1467 | 1392 | 1.37 | |||
| 21 | B2 | 1133 | 1076 | 9.99 | |||
| 22 | B2 | 1062 | 1008 | 8.04 | |||
| 23 | B2 | 909 | 863 | 13.51 | |||
| 24 | B2 | 328 | 311 | 0.65 |
| A | B | C |
|---|---|---|
| 0.62976 | 0.21963 | 0.17454 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.680 |
| C2 | 0.000 | 0.000 | 0.316 |
| H3 | 0.000 | 0.942 | 2.240 |
| H4 | 0.000 | -0.942 | 2.240 |
| C5 | 0.000 | 0.786 | -0.952 |
| C6 | 0.000 | -0.786 | -0.952 |
| H7 | 0.928 | 1.286 | -1.257 |
| H8 | -0.928 | 1.286 | -1.257 |
| H9 | -0.928 | -1.286 | -1.257 |
| H10 | 0.928 | -1.286 | -1.257 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3636 | 1.0961 | 1.0961 | 2.7468 | 2.7468 | 3.3371 | 3.3371 | 3.3371 | 3.3371 | C2 | 1.3636 | 2.1421 | 2.1421 | 1.4922 | 1.4922 | 2.2333 | 2.2333 | 2.2333 | 2.2333 | H3 | 1.0961 | 2.1421 | 1.8843 | 3.1958 | 3.6300 | 3.6337 | 3.6337 | 4.2485 | 4.2485 | H4 | 1.0961 | 2.1421 | 1.8843 | 3.6300 | 3.1958 | 4.2485 | 4.2485 | 3.6337 | 3.6337 | C5 | 2.7468 | 1.4922 | 3.1958 | 3.6300 | 1.5728 | 1.0968 | 1.0968 | 2.2909 | 2.2909 | C6 | 2.7468 | 1.4922 | 3.6300 | 3.1958 | 1.5728 | 2.2909 | 2.2909 | 1.0968 | 1.0968 | H7 | 3.3371 | 2.2333 | 3.6337 | 4.2485 | 1.0968 | 2.2909 | 1.8556 | 3.1714 | 2.5719 | H8 | 3.3371 | 2.2333 | 3.6337 | 4.2485 | 1.0968 | 2.2909 | 1.8556 | 2.5719 | 3.1714 | H9 | 3.3371 | 2.2333 | 4.2485 | 3.6337 | 2.2909 | 1.0968 | 3.1714 | 2.5719 | 1.8556 | H10 | 3.3371 | 2.2333 | 4.2485 | 3.6337 | 2.2909 | 1.0968 | 2.5719 | 3.1714 | 1.8556 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.197 | C1 | C2 | C6 | 148.197 | |
| C2 | C1 | H3 | 120.732 | C2 | C1 | H4 | 120.732 | |
| C2 | C5 | C6 | 58.197 | C2 | C5 | H7 | 118.417 | |
| C2 | C5 | H8 | 118.417 | C2 | C6 | C5 | 58.197 | |
| C2 | C6 | H9 | 118.417 | C2 | C6 | H10 | 118.417 | |
| H3 | C1 | H4 | 118.536 | C5 | C2 | C6 | 63.605 | |
| C5 | C6 | H9 | 117.094 | C5 | C6 | H10 | 117.094 | |
| C6 | C5 | H7 | 117.094 | C6 | C5 | H8 | 117.094 | |
| H7 | C5 | H8 | 115.536 | H9 | C6 | H10 | 115.536 |
Electronic state