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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.587730 |
| Energy at 298.15K | -95.593413 |
| HF Energy | -95.220199 |
| Nuclear repulsion energy | 41.639232 |
| 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' | 3462 | 3462 | ||||
| 2 | A' | 3085 | 3085 | ||||
| 3 | A' | 2991 | 2991 | ||||
| 4 | A' | 1659 | 1659 | ||||
| 5 | A' | 1490 | 1490 | ||||
| 6 | A' | 1452 | 1452 | ||||
| 7 | A' | 1198 | 1198 | ||||
| 8 | A' | 1071 | 1071 | ||||
| 9 | A' | 913 | 913 | ||||
| 10 | A" | 3542 | 3542 | ||||
| 11 | A" | 3126 | 3126 | ||||
| 12 | A" | 1509 | 1509 | ||||
| 13 | A" | 1365 | 1365 | ||||
| 14 | A" | 979 | 979 | ||||
| 15 | A" | 336 | 336 |
| A | B | C |
|---|---|---|
| 3.34687 | 0.74994 | 0.72448 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.056 | 0.705 | 0.000 |
| N2 | 0.056 | -0.769 | 0.000 |
| H3 | -0.948 | 1.186 | 0.000 |
| H4 | 0.603 | 1.067 | 0.890 |
| H5 | 0.603 | 1.067 | -0.890 |
| H6 | -0.493 | -1.084 | -0.808 |
| H7 | -0.493 | -1.084 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4740 | 1.1132 | 1.1062 | 1.1062 | 2.0383 | 2.0383 | N2 | 1.4740 | 2.1976 | 2.1129 | 2.1129 | 1.0265 | 1.0265 | H3 | 1.1132 | 2.1976 | 1.7927 | 1.7927 | 2.4518 | 2.4518 | H4 | 1.1062 | 2.1129 | 1.7927 | 1.7806 | 2.9521 | 2.4162 | H5 | 1.1062 | 2.1129 | 1.7927 | 1.7806 | 2.4162 | 2.9521 | H6 | 2.0383 | 1.0265 | 2.4518 | 2.9521 | 2.4162 | 1.6159 | H7 | 2.0383 | 1.0265 | 2.4518 | 2.4162 | 2.9521 | 1.6159 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.868 | C1 | N2 | H7 | 107.868 | |
| N2 | C1 | H3 | 115.588 | N2 | C1 | H4 | 109.123 | |
| N2 | C1 | H5 | 109.123 | H3 | C1 | H4 | 107.749 | |
| H3 | C1 | H5 | 107.749 | H4 | C1 | H5 | 107.191 | |
| H6 | N2 | H7 | 103.819 |