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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 | -95.743145 |
| Energy at 298.15K | -95.748752 |
| HF Energy | -95.255542 |
| Nuclear repulsion energy | 42.054037 |
| 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' | 3518 | 3518 | ||||
| 2 | A' | 3084 | 3084 | ||||
| 3 | A' | 3011 | 3011 | ||||
| 4 | A' | 1667 | 1667 | ||||
| 5 | A' | 1520 | 1520 | ||||
| 6 | A' | 1463 | 1463 | ||||
| 7 | A' | 1186 | 1186 | ||||
| 8 | A' | 1068 | 1068 | ||||
| 9 | A' | 850 | 850 | ||||
| 10 | A" | 3586 | 3586 | ||||
| 11 | A" | 3112 | 3112 | ||||
| 12 | A" | 1539 | 1539 | ||||
| 13 | A" | 1357 | 1357 | ||||
| 14 | A" | 973 | 973 | ||||
| 15 | A" | 284 | 284 |
| A | B | C |
|---|---|---|
| 3.46677 | 0.76124 | 0.73218 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.706 | 0.000 |
| N2 | 0.051 | -0.759 | 0.000 |
| H3 | -0.943 | 1.165 | 0.000 |
| H4 | 0.589 | 1.061 | 0.877 |
| H5 | 0.589 | 1.061 | -0.877 |
| H6 | -0.448 | -1.105 | -0.809 |
| H7 | -0.448 | -1.105 | 0.809 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4642 | 1.0944 | 1.0890 | 1.0890 | 2.0446 | 2.0446 | N2 | 1.4642 | 2.1648 | 2.0904 | 2.0904 | 1.0116 | 1.0116 | H3 | 1.0944 | 2.1648 | 1.7686 | 1.7686 | 2.4594 | 2.4594 | H4 | 1.0890 | 2.0904 | 1.7686 | 1.7547 | 2.9341 | 2.4021 | H5 | 1.0890 | 2.0904 | 1.7686 | 1.7547 | 2.4021 | 2.9341 | H6 | 2.0446 | 1.0116 | 2.4594 | 2.9341 | 2.4021 | 1.6180 | H7 | 2.0446 | 1.0116 | 2.4594 | 2.4021 | 2.9341 | 1.6180 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.995 | C1 | N2 | H7 | 109.995 | |
| N2 | C1 | H3 | 114.807 | N2 | C1 | H4 | 109.027 | |
| N2 | C1 | H5 | 109.027 | H3 | C1 | H4 | 108.193 | |
| H3 | C1 | H5 | 108.193 | H4 | C1 | H5 | 107.343 | |
| H6 | N2 | H7 | 106.207 |