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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 | -112.991581 |
| Energy at 298.15K | |
| HF Energy | -112.448923 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 40.137363 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3597 | 3488 | ||||
| 2 | Ag | 3471 | 3366 | ||||
| 3 | Ag | 1683 | 1632 | ||||
| 4 | Ag | 1109 | 1075 | ||||
| 5 | Ag | 412 | 400 | ||||
| 6 | Ag | 129 | 125 | ||||
| 7 | Au | 3608 | 3498 | ||||
| 8 | Au | 1694 | 1643 | ||||
| 9 | Au | 212 | 205 | ||||
| 10 | Au | 28 | 28 | ||||
| 11 | Bg | 3607 | 3498 | ||||
| 12 | Bg | 1685 | 1634 | ||||
| 13 | Bg | 81 | 78 | ||||
| 14 | Bu | 3597 | 3488 | ||||
| 15 | Bu | 3473 | 3368 | ||||
| 16 | Bu | 1665 | 1615 | ||||
| 17 | Bu | 1090 | 1057 | ||||
| 18 | Bu | 40i | 39i |
| A | B | C |
|---|---|---|
| 4.60521 | 0.18139 | 0.17828 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.690 | 0.853 | 0.000 |
| N2 | 0.000 | 1.596 | 0.000 |
| N3 | 0.000 | -1.596 | 0.000 |
| H4 | 0.195 | 2.172 | 0.809 |
| H5 | 0.195 | 2.172 | -0.809 |
| H6 | -0.690 | -0.853 | 0.000 |
| H7 | -0.195 | -2.172 | -0.809 |
| H8 | -0.195 | -2.172 | 0.809 |
| H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| H1 | 1.0140 | 2.5439 | 1.6253 | 1.6253 | 2.1933 | 3.2538 | 3.2538 | N2 | 1.0140 | 3.1919 | 1.0125 | 1.0125 | 2.5439 | 3.8591 | 3.8591 | N3 | 2.5439 | 3.1919 | 3.8591 | 3.8591 | 1.0140 | 1.0125 | 1.0125 | H4 | 1.6253 | 1.0125 | 3.8591 | 1.6188 | 3.2538 | 4.6527 | 4.3620 | H5 | 1.6253 | 1.0125 | 3.8591 | 1.6188 | 3.2538 | 4.3620 | 4.6527 | H6 | 2.1933 | 2.5439 | 1.0140 | 3.2538 | 3.2538 | 1.6253 | 1.6253 | H7 | 3.2538 | 3.8591 | 1.0125 | 4.6527 | 4.3620 | 1.6253 | 1.6188 | H8 | 3.2538 | 3.8591 | 1.0125 | 4.3620 | 4.6527 | 1.6253 | 1.6188 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | H4 | 106.648 | H1 | N2 | H5 | 106.648 | |
| H1 | H3 | N6 | 58.588 | H1 | H3 | H7 | 126.871 | |
| H1 | H3 | H8 | 126.871 | N2 | H1 | H3 | 121.412 | |
| H4 | N2 | H5 | 106.145 | N6 | H3 | H7 | 106.648 | |
| N6 | H3 | H8 | 106.648 | H7 | H3 | H8 | 106.145 |