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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 | -112.007658 |
| Energy at 298.15K | -112.013703 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 40.989650 |
| 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' | 3492 | 3459 | ||||
| 2 | A' | 3487 | 3454 | ||||
| 3 | A' | 3341 | 3309 | ||||
| 4 | A' | 3332 | 3301 | ||||
| 5 | A' | 1784 | 1767 | ||||
| 6 | A' | 1756 | 1739 | ||||
| 7 | A' | 1091 | 1080 | ||||
| 8 | A' | 1017 | 1008 | ||||
| 9 | A' | 620 | 614 | ||||
| 10 | A' | 220 | 218 | ||||
| 11 | A' | 144 | 143 | ||||
| 12 | A" | 3482 | 3449 | ||||
| 13 | A" | 3481 | 3448 | ||||
| 14 | A" | 1814 | 1797 | ||||
| 15 | A" | 1802 | 1785 | ||||
| 16 | A" | 335 | 332 | ||||
| 17 | A" | 224 | 222 | ||||
| 18 | A" | 155 | 153 |
| A | B | C |
|---|---|---|
| 4.55781 | 0.20722 | 0.20238 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.651 | -0.696 | 0.000 |
| N2 | -0.000 | -1.490 | 0.000 |
| N3 | -0.000 | 1.491 | 0.000 |
| H4 | -0.147 | -2.066 | 0.837 |
| H5 | -0.147 | -2.066 | -0.837 |
| H6 | 0.645 | 0.692 | 0.000 |
| H7 | 0.150 | 2.066 | -0.837 |
| H8 | 0.150 | 2.066 | 0.837 |
| H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| H1 | 1.0265 | 2.2819 | 1.6825 | 1.6825 | 1.8992 | 2.9952 | 2.9952 | N2 | 1.0265 | 2.9815 | 1.0261 | 1.0261 | 2.2762 | 3.6565 | 3.6565 | N3 | 2.2819 | 2.9815 | 3.6572 | 3.6572 | 1.0266 | 1.0262 | 1.0262 | H4 | 1.6825 | 1.0261 | 3.6572 | 1.6734 | 2.9894 | 4.4679 | 4.1427 | H5 | 1.6825 | 1.0261 | 3.6572 | 1.6734 | 2.9894 | 4.1427 | 4.4679 | H6 | 1.8992 | 2.2762 | 1.0266 | 2.9894 | 2.9894 | 1.6826 | 1.6826 | H7 | 2.9952 | 3.6565 | 1.0262 | 4.4679 | 4.1427 | 1.6826 | 1.6731 | H8 | 2.9952 | 3.6565 | 1.0262 | 4.1427 | 4.4679 | 1.6826 | 1.6731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | H4 | 110.100 | H1 | N2 | H5 | 110.100 | |
| H1 | H3 | N6 | 55.493 | H1 | H3 | H7 | 125.369 | |
| H1 | H3 | H8 | 125.369 | N2 | H1 | H3 | 124.123 | |
| H4 | N2 | H5 | 109.255 | N6 | H3 | H7 | 110.099 | |
| N6 | H3 | H8 | 110.099 | H7 | H3 | H8 | 109.219 |