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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -132.599657 |
| Energy at 298.15K | -132.605214 |
| HF Energy | -132.310910 |
| Nuclear repulsion energy | 71.285862 |
| 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' | 3213 | 2989 | 37.95 | |||
| 2 | A' | 3152 | 2933 | 21.54 | |||
| 3 | A' | 3075 | 2862 | 42.27 | |||
| 4 | A' | 3056 | 2843 | 29.86 | |||
| 5 | A' | 1744 | 1623 | 18.15 | |||
| 6 | A' | 1609 | 1497 | 19.53 | |||
| 7 | A' | 1574 | 1464 | 0.85 | |||
| 8 | A' | 1517 | 1412 | 5.38 | |||
| 9 | A' | 1292 | 1202 | 5.97 | |||
| 10 | A' | 1173 | 1091 | 2.09 | |||
| 11 | A' | 913 | 850 | 9.23 | |||
| 12 | A' | 485 | 451 | 6.93 | |||
| 13 | A" | 3179 | 2958 | 17.31 | |||
| 14 | A" | 1594 | 1483 | 3.83 | |||
| 15 | A" | 1183 | 1101 | 0.00 | |||
| 16 | A" | 1117 | 1039 | 25.30 | |||
| 17 | A" | 720 | 670 | 0.75 | |||
| 18 | A" | 225 | 209 | 8.87 |
| A | B | C |
|---|---|---|
| 1.75282 | 0.34342 | 0.30351 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.096 | -0.449 | 0.000 |
| N2 | 0.000 | 0.564 | 0.000 |
| C3 | 1.203 | 0.142 | 0.000 |
| H4 | -0.728 | -1.484 | 0.000 |
| H5 | -1.712 | -0.283 | 0.886 |
| H6 | -1.712 | -0.283 | -0.886 |
| H7 | 1.486 | -0.916 | 0.000 |
| H8 | 2.022 | 0.855 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4922 | 2.3740 | 1.0990 | 1.0919 | 1.0919 | 2.6237 | 3.3795 | N2 | 1.4922 | 1.2751 | 2.1737 | 2.1056 | 2.1056 | 2.0969 | 2.0428 | C3 | 2.3740 | 1.2751 | 2.5248 | 3.0768 | 3.0768 | 1.0950 | 1.0855 | H4 | 1.0990 | 2.1737 | 2.5248 | 1.7883 | 1.7883 | 2.2855 | 3.6102 | H5 | 1.0919 | 2.1056 | 3.0768 | 1.7883 | 1.7713 | 3.3785 | 4.0030 | H6 | 1.0919 | 2.1056 | 3.0768 | 1.7883 | 1.7713 | 3.3785 | 4.0030 | H7 | 2.6237 | 2.0969 | 1.0950 | 2.2855 | 3.3785 | 3.3785 | 1.8500 | H8 | 3.3795 | 2.0428 | 1.0855 | 3.6102 | 4.0030 | 4.0030 | 1.8500 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.947 | N2 | C1 | H4 | 113.170 | |
| N2 | C1 | H5 | 108.145 | N2 | C1 | H6 | 108.145 | |
| N2 | C3 | H7 | 124.269 | N2 | C3 | H8 | 119.641 | |
| H4 | C1 | H5 | 109.424 | H4 | C1 | H6 | 109.424 | |
| H5 | C1 | H6 | 108.418 | H7 | C3 | H8 | 116.091 |