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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 | -155.468504 |
| Energy at 298.15K | -155.474702 |
| HF Energy | -154.897660 |
| Nuclear repulsion energy | 112.697729 |
| 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 | 3224 | 3079 | ||||
| 2 | A1 | 3068 | 2929 | ||||
| 3 | A1 | 1623 | 1550 | ||||
| 4 | A1 | 1538 | 1469 | ||||
| 5 | A1 | 1249 | 1192 | ||||
| 6 | A1 | 1153 | 1101 | ||||
| 7 | A1 | 1023 | 977 | ||||
| 8 | A1 | 912 | 871 | ||||
| 9 | A2 | 3108 | 2968 | ||||
| 10 | A2 | 1191 | 1138 | ||||
| 11 | A2 | 1055 | 1008 | ||||
| 12 | A2 | 883 | 843 | ||||
| 13 | A2 | 297 | 284 | ||||
| 14 | B1 | 3122 | 2981 | ||||
| 15 | B1 | 1118 | 1067 | ||||
| 16 | B1 | 886 | 846 | ||||
| 17 | B1 | 646 | 617 | ||||
| 18 | B2 | 3193 | 3049 | ||||
| 19 | B2 | 3062 | 2924 | ||||
| 20 | B2 | 1518 | 1449 | ||||
| 21 | B2 | 1343 | 1282 | ||||
| 22 | B2 | 1254 | 1197 | ||||
| 23 | B2 | 922 | 880 | ||||
| 24 | B2 | 857 | 818 |
| A | B | C |
|---|---|---|
| 0.42809 | 0.40658 | 0.22653 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | -0.676 | 0.816 |
| C2 | 0.000 | 0.676 | 0.816 |
| C3 | 0.000 | -0.786 | -0.701 |
| C4 | 0.000 | 0.786 | -0.701 |
| H5 | 0.000 | -1.429 | 1.604 |
| H6 | 0.000 | 1.429 | 1.604 |
| H7 | -0.893 | -1.246 | -1.148 |
| H8 | 0.893 | 1.246 | -1.148 |
| H9 | 0.893 | -1.246 | -1.148 |
| H10 | -0.893 | 1.246 | -1.148 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3515 | 1.5213 | 2.1069 | 1.0899 | 2.2473 | 2.2319 | 2.8895 | 2.2319 | 2.8895 | C2 | 1.3515 | 2.1069 | 1.5213 | 2.2473 | 1.0899 | 2.8895 | 2.2319 | 2.8895 | 2.2319 | C3 | 1.5213 | 2.1069 | 1.5723 | 2.3930 | 3.1968 | 1.0991 | 2.2642 | 1.0991 | 2.2642 | C4 | 2.1069 | 1.5213 | 1.5723 | 3.1968 | 2.3930 | 2.2642 | 1.0991 | 2.2642 | 1.0991 | H5 | 1.0899 | 2.2473 | 2.3930 | 3.1968 | 2.8579 | 2.8991 | 3.9405 | 2.8991 | 3.9405 | H6 | 2.2473 | 1.0899 | 3.1968 | 2.3930 | 2.8579 | 3.9405 | 2.8991 | 3.9405 | 2.8991 | H7 | 2.2319 | 2.8895 | 1.0991 | 2.2642 | 2.8991 | 3.9405 | 3.0655 | 1.7850 | 2.4922 | H8 | 2.8895 | 2.2319 | 2.2642 | 1.0991 | 3.9405 | 2.8991 | 3.0655 | 2.4922 | 1.7850 | H9 | 2.2319 | 2.8895 | 1.0991 | 2.2642 | 2.8991 | 3.9405 | 1.7850 | 2.4922 | 3.0655 | H10 | 2.8895 | 2.2319 | 2.2642 | 1.0991 | 3.9405 | 2.8991 | 2.4922 | 1.7850 | 3.0655 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.163 | C1 | C2 | H6 | 133.717 | |
| C1 | C3 | C4 | 85.837 | C1 | C3 | H7 | 115.862 | |
| C1 | C3 | H9 | 115.862 | C2 | C1 | C3 | 94.163 | |
| C2 | C1 | H5 | 133.717 | C2 | C4 | C3 | 85.837 | |
| C2 | C4 | H8 | 115.862 | C2 | C4 | H10 | 115.862 | |
| C3 | C1 | H5 | 132.121 | C3 | C4 | H8 | 114.735 | |
| C3 | C4 | H10 | 114.735 | C4 | C2 | H6 | 132.121 | |
| C4 | C3 | H7 | 114.735 | C4 | C3 | H9 | 114.735 | |
| H7 | C3 | H9 | 108.584 | H8 | C4 | H10 | 108.584 |
Electronic state