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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -78.970163 |
| Energy at 298.15K | -78.965231 |
| HF Energy | -78.597149 |
| Nuclear repulsion energy | 36.987421 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3315 | 3123 | 19.08 | |||
| 2 | A' | 3229 | 3042 | 41.85 | |||
| 3 | A' | 3161 | 2978 | 40.16 | |||
| 4 | A' | 1630 | 1536 | 3.46 | |||
| 5 | A' | 1609 | 1516 | 1.82 | |||
| 6 | A' | 1553 | 1463 | 0.00 | |||
| 7 | A' | 1113 | 1049 | 0.45 | |||
| 8 | A' | 1083 | 1021 | 0.04 | |||
| 9 | A' | 460 | 433 | 45.34 | |||
| 10 | A" | 3412 | 3215 | 28.95 | |||
| 11 | A" | 3264 | 3075 | 36.26 | |||
| 12 | A" | 1635 | 1540 | 2.91 | |||
| 13 | A" | 1309 | 1234 | 2.10 | |||
| 14 | A" | 871 | 820 | 0.81 | |||
| 15 | A" | 166 | 156 | 0.67 |
| A | B | C |
|---|---|---|
| 3.45650 | 0.75847 | 0.70402 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.014 | -0.695 | 0.000 |
| C2 | -0.014 | 0.794 | 0.000 |
| H3 | 1.006 | -1.105 | 0.000 |
| H4 | -0.517 | -1.093 | 0.885 |
| H5 | -0.517 | -1.093 | -0.885 |
| H6 | 0.100 | 1.346 | -0.924 |
| H7 | 0.100 | 1.346 | 0.924 |
| C1 | C2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4891 | 1.0995 | 1.0931 | 1.0931 | 2.2430 | 2.2430 | C2 | 1.4891 | 2.1558 | 2.1446 | 2.1446 | 1.0820 | 1.0820 | H3 | 1.0995 | 2.1558 | 1.7616 | 1.7616 | 2.7715 | 2.7715 | H4 | 1.0931 | 2.1446 | 1.7616 | 1.7697 | 3.0987 | 2.5165 | H5 | 1.0931 | 2.1446 | 1.7616 | 1.7697 | 2.5165 | 3.0987 | H6 | 2.2430 | 1.0820 | 2.7715 | 3.0987 | 2.5165 | 1.8475 | H7 | 2.2430 | 1.0820 | 2.7715 | 2.5165 | 3.0987 | 1.8475 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H6 | 120.405 | C1 | C2 | H7 | 120.405 | |
| C2 | C1 | H3 | 111.749 | C2 | C1 | H4 | 111.330 | |
| C2 | C1 | H5 | 111.330 | H3 | C1 | H4 | 107.123 | |
| H3 | C1 | H5 | 107.123 | H4 | C1 | H5 | 107.957 | |
| H6 | C2 | H7 | 117.244 |
Electronic state