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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 | -257.793639 |
| Energy at 298.15K | -257.799208 |
| HF Energy | -256.806912 |
| Nuclear repulsion energy | 165.596998 |
| 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' | 3679 | 3537 | ||||
| 2 | A' | 3302 | 3175 | ||||
| 3 | A' | 1482 | 1425 | ||||
| 4 | A' | 1454 | 1398 | ||||
| 5 | A' | 1247 | 1199 | ||||
| 6 | A' | 1224 | 1177 | ||||
| 7 | A' | 1141 | 1097 | ||||
| 8 | A' | 1060 | 1019 | ||||
| 9 | A' | 1041 | 1001 | ||||
| 10 | A' | 997 | 958 | ||||
| 11 | A' | 945 | 909 | ||||
| 12 | A" | 839 | 806 | ||||
| 13 | A" | 723 | 695 | ||||
| 14 | A" | 685 | 659 | ||||
| 15 | A" | 567 | 546 |
| A | B | C |
|---|---|---|
| 0.34707 | 0.33982 | 0.17170 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.073 | 0.236 | 0.000 |
| N2 | 0.000 | 1.061 | 0.000 |
| N3 | -1.128 | 0.309 | 0.000 |
| N4 | -0.727 | -0.933 | 0.000 |
| N5 | 0.644 | -1.015 | 0.000 |
| H6 | 2.101 | 0.568 | 0.000 |
| H7 | -0.063 | 2.069 | 0.000 |
| C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3529 | 2.2021 | 2.1466 | 1.3233 | 1.0804 | 2.1558 | N2 | 1.3529 | 1.3558 | 2.1225 | 2.1738 | 2.1579 | 1.0098 | N3 | 2.2021 | 1.3558 | 1.3054 | 2.2124 | 3.2395 | 2.0568 | N4 | 2.1466 | 2.1225 | 1.3054 | 1.3736 | 3.2020 | 3.0744 | N5 | 1.3233 | 2.1738 | 2.2124 | 1.3736 | 2.1520 | 3.1641 | H6 | 1.0804 | 2.1579 | 3.2395 | 3.2020 | 2.1520 | 2.6334 | H7 | 2.1558 | 1.0098 | 2.0568 | 3.0744 | 3.1641 | 2.6334 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 108.778 | C1 | N2 | H7 | 131.129 | |
| C1 | N5 | N4 | 105.476 | N2 | C1 | N5 | 108.635 | |
| N2 | C1 | H6 | 124.572 | N2 | N3 | N4 | 105.789 | |
| N3 | N2 | H7 | 120.093 | N3 | N4 | N5 | 111.322 | |
| N5 | C1 | H6 | 126.793 |