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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 | no |
| hartrees | |
|---|---|
| Energy at 0K | -56.200489 |
| Energy at 298.15K | -56.205630 |
| HF Energy | -56.200489 |
| Nuclear repulsion energy | 11.945353 |
| 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' | 3721 | 3500 | 11.74 | |||
| 2 | A' | 3701 | 3481 | 52.05 | |||
| 3 | A' | 3557 | 3346 | 2.19 | |||
| 4 | A' | 3539 | 3329 | 34.70 | |||
| 5 | A' | 1711 | 1609 | 7.93 | |||
| 6 | A' | 1698 | 1597 | 39.08 | |||
| 7 | A' | 1099 | 1033 | 62.29 | |||
| 8 | A' | 1081 | 1016 | 424.51 | |||
| 9 | A' | 408 | 384 | 30.19 | |||
| 10 | A' | 134 | 126 | 42.59 | |||
| 11 | A' | 59 | 55 | 140.99 | |||
| 12 | A" | 3727 | 3506 | 5.22 | |||
| 13 | A" | 3727 | 3505 | 6.73 | |||
| 14 | A" | 1729 | 1627 | 33.99 | |||
| 15 | A" | 1707 | 1606 | 17.64 | |||
| 16 | A" | 236 | 222 | 92.22 | |||
| 17 | A" | 110 | 104 | 48.36 | |||
| 18 | A" | 60 | 56 | 0.42 |
| A | B | C |
|---|---|---|
| 4.29272 | 0.16987 | 0.16741 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.360 | 0.749 | 0.000 |
| N2 | -0.017 | 1.691 | 0.000 |
| N3 | -0.017 | -1.614 | 0.000 |
| H4 | 0.335 | 2.175 | 0.817 |
| H5 | 0.335 | 2.175 | -0.817 |
| H6 | -0.958 | -1.239 | 0.000 |
| H7 | 0.084 | -2.202 | -0.818 |
| H8 | 0.084 | -2.202 | 0.818 |
| H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| H1 | 1.0151 | 2.3924 | 1.6434 | 1.6434 | 2.3853 | 3.0743 | 3.0743 | N2 | 1.0151 | 3.3052 | 1.0120 | 1.0120 | 3.0783 | 3.9796 | 3.9796 | N3 | 2.3924 | 3.3052 | 3.8913 | 3.8913 | 1.0130 | 1.0122 | 1.0122 | H4 | 1.6434 | 1.0120 | 3.8913 | 1.6335 | 3.7409 | 4.6785 | 4.3837 | H5 | 1.6434 | 1.0120 | 3.8913 | 1.6335 | 3.7409 | 4.3837 | 4.6785 | H6 | 2.3853 | 3.0783 | 1.0130 | 3.7409 | 3.7409 | 1.6376 | 1.6376 | H7 | 3.0743 | 3.9796 | 1.0122 | 4.6785 | 4.3837 | 1.6376 | 1.6351 | H8 | 3.0743 | 3.9796 | 1.0122 | 4.3837 | 4.6785 | 1.6376 | 1.6351 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | H4 | 108.330 | H1 | N2 | H5 | 108.330 | |
| H1 | H3 | N6 | 77.371 | H1 | H3 | H7 | 123.926 | |
| H1 | H3 | H8 | 123.926 | N2 | H1 | H3 | 149.165 | |
| H4 | N2 | H5 | 107.616 | N6 | H3 | H7 | 107.917 | |
| N6 | H3 | H8 | 107.917 | H7 | H3 | H8 | 107.736 |