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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.032993 |
| Energy at 298.15K | -96.040046 |
| HF Energy | -95.645277 |
| Nuclear repulsion energy | 47.295364 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3176 | 3176 | 31.67 | |||
| 2 | A1 | 2651 | 2651 | 66.57 | |||
| 3 | A1 | 1390 | 1390 | 85.49 | |||
| 4 | A1 | 1177 | 1177 | 27.05 | |||
| 5 | A1 | 892 | 892 | 34.68 | |||
| 6 | A2 | 301 | 301 | 0.00 | |||
| 7 | E | 3282 | 3282 | 12.94 | |||
| 7 | E | 3282 | 3282 | 12.94 | |||
| 8 | E | 2115 | 2115 | 1820.40 | |||
| 8 | E | 2115 | 2115 | 1820.40 | |||
| 9 | E | 1552 | 1552 | 10.27 | |||
| 9 | E | 1552 | 1552 | 10.27 | |||
| 10 | E | 1267 | 1267 | 2.28 | |||
| 10 | E | 1267 | 1267 | 2.28 | |||
| 11 | E | 1014 | 1014 | 382.53 | |||
| 11 | E | 1014 | 1014 | 382.53 | |||
| 12 | E | 881 | 881 | 27.75 | |||
| 12 | E | 881 | 881 | 27.75 |
| A | B | C |
|---|---|---|
| 2.64788 | 0.67458 | 0.67458 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.793 |
| N2 | 0.000 | 0.000 | 0.708 |
| H3 | 0.000 | -1.031 | -1.126 |
| H4 | -0.893 | 0.515 | -1.126 |
| H5 | 0.893 | 0.515 | -1.126 |
| H6 | 0.000 | 1.022 | 1.060 |
| H7 | -0.885 | -0.511 | 1.060 |
| H8 | 0.885 | -0.511 | 1.060 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5015 | 1.0831 | 1.0831 | 1.0831 | 2.1163 | 2.1163 | 2.1163 | N2 | 1.5015 | 2.1041 | 2.1041 | 2.1041 | 1.0804 | 1.0804 | 1.0804 | H3 | 1.0831 | 2.1041 | 1.7851 | 1.7851 | 2.9986 | 2.4152 | 2.4152 | H4 | 1.0831 | 2.1041 | 1.7851 | 1.7851 | 2.4152 | 2.4152 | 2.9986 | H5 | 1.0831 | 2.1041 | 1.7851 | 1.7851 | 2.4152 | 2.9986 | 2.4152 | H6 | 2.1163 | 1.0804 | 2.9986 | 2.4152 | 2.4152 | 1.7693 | 1.7693 | H7 | 2.1163 | 1.0804 | 2.4152 | 2.4152 | 2.9986 | 1.7693 | 1.7693 | H8 | 2.1163 | 1.0804 | 2.4152 | 2.9986 | 2.4152 | 1.7693 | 1.7693 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.008 | C1 | N2 | H7 | 109.008 | |
| C1 | N2 | H8 | 109.008 | N2 | C1 | H3 | 107.904 | |
| N2 | C1 | H4 | 107.904 | N2 | C1 | H5 | 107.904 | |
| H3 | C1 | H4 | 110.992 | H3 | C1 | H5 | 110.992 | |
| H4 | C1 | H5 | 110.992 | H6 | N2 | H7 | 109.931 | |
| H6 | N2 | H8 | 109.931 | H7 | N2 | H8 | 109.931 |