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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 | -112.836573 |
| Energy at 298.15K | -112.841978 |
| HF Energy | -112.401489 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 40.456070 |
| 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 | 3668 | 3465 | 0.00 | |||
| 2 | Ag | 3524 | 3329 | 0.00 | |||
| 3 | Ag | 1714 | 1619 | 0.00 | |||
| 4 | Ag | 1157 | 1092 | 0.00 | |||
| 5 | Ag | 458 | 433 | 0.00 | |||
| 6 | Ag | 150 | 142 | 0.00 | |||
| 7 | Au | 3681 | 3477 | 7.92 | |||
| 8 | Au | 1725 | 1629 | 28.17 | |||
| 9 | Au | 239 | 226 | 94.11 | |||
| 10 | Au | 96 | 91 | 27.32 | |||
| 11 | Bg | 3681 | 3477 | 0.00 | |||
| 12 | Bg | 1716 | 1621 | 0.00 | |||
| 13 | Bg | 129 | 122 | 0.00 | |||
| 14 | Bu | 3668 | 3465 | 41.60 | |||
| 15 | Bu | 3530 | 3334 | 12.43 | |||
| 16 | Bu | 1690 | 1596 | 17.70 | |||
| 17 | Bu | 1138 | 1075 | 325.51 | |||
| 18 | Bu | 98 | 93 | 256.36 |
| A | B | C |
|---|---|---|
| 4.63070 | 0.18829 | 0.18497 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.677 | 0.809 | 0.000 |
| N2 | 0.000 | 1.566 | 0.000 |
| N3 | 0.000 | -1.566 | 0.000 |
| H4 | 0.221 | 2.138 | 0.807 |
| H5 | 0.221 | 2.138 | -0.807 |
| H6 | -0.677 | -0.809 | 0.000 |
| H7 | -0.221 | -2.138 | -0.807 |
| H8 | -0.221 | -2.138 | 0.807 |
| H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| H1 | 1.0152 | 2.4694 | 1.6199 | 1.6199 | 2.1094 | 3.1845 | 3.1845 | N2 | 1.0152 | 3.1317 | 1.0134 | 1.0134 | 2.4694 | 3.7970 | 3.7970 | N3 | 2.4694 | 3.1317 | 3.7970 | 3.7970 | 1.0152 | 1.0134 | 1.0134 | H4 | 1.6199 | 1.0134 | 3.7970 | 1.6136 | 3.1845 | 4.5913 | 4.2984 | H5 | 1.6199 | 1.0134 | 3.7970 | 1.6136 | 3.1845 | 4.2984 | 4.5913 | H6 | 2.1094 | 2.4694 | 1.0152 | 3.1845 | 3.1845 | 1.6199 | 1.6199 | H7 | 3.1845 | 3.7970 | 1.0134 | 4.5913 | 4.2984 | 1.6199 | 1.6136 | H8 | 3.1845 | 3.7970 | 1.0134 | 4.2984 | 4.5913 | 1.6199 | 1.6136 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | H4 | 105.980 | H1 | N2 | H5 | 105.980 | |
| H1 | H3 | N6 | 57.700 | H1 | H3 | H7 | 127.055 | |
| H1 | H3 | H8 | 127.055 | N2 | H1 | H3 | 122.300 | |
| H4 | N2 | H5 | 105.527 | N6 | H3 | H7 | 105.980 | |
| N6 | H3 | H8 | 105.980 | H7 | H3 | H8 | 105.527 |