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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 | -95.739374 |
| Energy at 298.15K | |
| HF Energy | -95.257055 |
| Nuclear repulsion energy | 42.037454 |
| 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' | 3507 | 3507 | ||||
| 2 | A' | 3083 | 3083 | ||||
| 3 | A' | 3001 | 3001 | ||||
| 4 | A' | 1670 | 1670 | ||||
| 5 | A' | 1508 | 1508 | ||||
| 6 | A' | 1465 | 1465 | ||||
| 7 | A' | 1188 | 1188 | ||||
| 8 | A' | 1069 | 1069 | ||||
| 9 | A' | 870 | 870 | ||||
| 10 | A" | 3588 | 3588 | ||||
| 11 | A" | 3118 | 3118 | ||||
| 12 | A" | 1528 | 1528 | ||||
| 13 | A" | 1359 | 1359 | ||||
| 14 | A" | 979 | 979 | ||||
| 15 | A" | 300 | 300 |
| A | B | C |
|---|---|---|
| 3.46273 | 0.76001 | 0.73168 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.706 | 0.000 |
| N2 | 0.052 | -0.761 | 0.000 |
| H3 | -0.941 | 1.167 | 0.000 |
| H4 | 0.590 | 1.060 | 0.877 |
| H5 | 0.590 | 1.060 | -0.877 |
| H6 | -0.456 | -1.099 | -0.807 |
| H7 | -0.456 | -1.099 | 0.807 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4664 | 1.0945 | 1.0885 | 1.0885 | 2.0408 | 2.0408 | N2 | 1.4664 | 2.1682 | 2.0917 | 2.0917 | 1.0118 | 1.0118 | H3 | 1.0945 | 2.1682 | 1.7674 | 1.7674 | 2.4533 | 2.4533 | H4 | 1.0885 | 2.0917 | 1.7674 | 1.7542 | 2.9313 | 2.4002 | H5 | 1.0885 | 2.0917 | 1.7674 | 1.7542 | 2.4002 | 2.9313 | H6 | 2.0408 | 1.0118 | 2.4533 | 2.9313 | 2.4002 | 1.6141 | H7 | 2.0408 | 1.0118 | 2.4533 | 2.4002 | 2.9313 | 1.6141 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.505 | C1 | N2 | H7 | 109.505 | |
| N2 | C1 | H3 | 114.932 | N2 | C1 | H4 | 109.019 | |
| N2 | C1 | H5 | 109.019 | H3 | C1 | H4 | 108.119 | |
| H3 | C1 | H5 | 108.119 | H4 | C1 | H5 | 107.377 | |
| H6 | N2 | H7 | 105.811 |