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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 | -95.591825 |
| Energy at 298.15K | -95.597510 |
| HF Energy | -95.220367 |
| Nuclear repulsion energy | 41.681369 |
| 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' | 3470 | 3342 | ||||
| 2 | A' | 3091 | 2977 | ||||
| 3 | A' | 2996 | 2886 | ||||
| 4 | A' | 1663 | 1601 | ||||
| 5 | A' | 1493 | 1438 | ||||
| 6 | A' | 1455 | 1401 | ||||
| 7 | A' | 1200 | 1156 | ||||
| 8 | A' | 1074 | 1035 | ||||
| 9 | A' | 914 | 880 | ||||
| 10 | A" | 3551 | 3420 | ||||
| 11 | A" | 3133 | 3018 | ||||
| 12 | A" | 1512 | 1457 | ||||
| 13 | A" | 1367 | 1316 | ||||
| 14 | A" | 981 | 945 | ||||
| 15 | A" | 337 | 325 |
| A | B | C |
|---|---|---|
| 3.35468 | 0.75147 | 0.72588 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.056 | 0.704 | 0.000 |
| N2 | 0.056 | -0.768 | 0.000 |
| H3 | -0.947 | 1.185 | 0.000 |
| H4 | 0.603 | 1.067 | 0.889 |
| H5 | 0.603 | 1.067 | -0.889 |
| H6 | -0.492 | -1.084 | -0.807 |
| H7 | -0.492 | -1.084 | 0.807 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4722 | 1.1122 | 1.1051 | 1.1051 | 2.0368 | 2.0368 | N2 | 1.4722 | 2.1954 | 2.1110 | 2.1110 | 1.0255 | 1.0255 | H3 | 1.1122 | 2.1954 | 1.7907 | 1.7907 | 2.4506 | 2.4506 | H4 | 1.1051 | 2.1110 | 1.7907 | 1.7785 | 2.9498 | 2.4144 | H5 | 1.1051 | 2.1110 | 1.7907 | 1.7785 | 2.4144 | 2.9498 | H6 | 2.0368 | 1.0255 | 2.4506 | 2.9498 | 2.4144 | 1.6148 | H7 | 2.0368 | 1.0255 | 2.4506 | 2.4144 | 2.9498 | 1.6148 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.928 | C1 | N2 | H7 | 107.928 | |
| N2 | C1 | H3 | 115.605 | N2 | C1 | H4 | 109.149 | |
| N2 | C1 | H5 | 109.149 | H3 | C1 | H4 | 107.727 | |
| H3 | C1 | H5 | 107.727 | H4 | C1 | H5 | 107.161 | |
| H6 | N2 | H7 | 103.871 |