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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 | -95.619763 |
| Energy at 298.15K | -95.625387 |
| HF Energy | -95.229609 |
| Nuclear repulsion energy | 41.614155 |
| 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' | 3468 | 3364 | ||||
| 2 | A' | 3077 | 2985 | ||||
| 3 | A' | 2993 | 2903 | ||||
| 4 | A' | 1648 | 1599 | ||||
| 5 | A' | 1483 | 1439 | ||||
| 6 | A' | 1438 | 1395 | ||||
| 7 | A' | 1169 | 1134 | ||||
| 8 | A' | 1055 | 1024 | ||||
| 9 | A' | 857 | 831 | ||||
| 10 | A" | 3554 | 3448 | ||||
| 11 | A" | 3114 | 3021 | ||||
| 12 | A" | 1502 | 1457 | ||||
| 13 | A" | 1341 | 1301 | ||||
| 14 | A" | 964 | 935 | ||||
| 15 | A" | 304 | 294 |
| A | B | C |
|---|---|---|
| 3.37837 | 0.74643 | 0.71872 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.712 | 0.000 |
| N2 | 0.052 | -0.767 | 0.000 |
| H3 | -0.953 | 1.179 | 0.000 |
| H4 | 0.599 | 1.068 | 0.889 |
| H5 | 0.599 | 1.068 | -0.889 |
| H6 | -0.462 | -1.110 | -0.814 |
| H7 | -0.462 | -1.110 | 0.814 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4784 | 1.1090 | 1.1032 | 1.1032 | 2.0608 | 2.0608 | N2 | 1.4784 | 2.1905 | 2.1113 | 2.1113 | 1.0223 | 1.0223 | H3 | 1.1090 | 2.1905 | 1.7924 | 1.7924 | 2.4794 | 2.4794 | H4 | 1.1032 | 2.1113 | 1.7924 | 1.7787 | 2.9621 | 2.4244 | H5 | 1.1032 | 2.1113 | 1.7924 | 1.7787 | 2.4244 | 2.9621 | H6 | 2.0608 | 1.0223 | 2.4794 | 2.9621 | 2.4244 | 1.6282 | H7 | 2.0608 | 1.0223 | 2.4794 | 2.4244 | 2.9621 | 1.6282 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.642 | C1 | N2 | H7 | 109.642 | |
| N2 | C1 | H3 | 114.946 | N2 | C1 | H4 | 108.862 | |
| N2 | C1 | H5 | 108.862 | H3 | C1 | H4 | 108.240 | |
| H3 | C1 | H5 | 108.240 | H4 | C1 | H5 | 107.442 | |
| H6 | N2 | H7 | 105.562 |