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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 | -95.604605 |
| Energy at 298.15K | -95.610264 |
| HF Energy | -95.225590 |
| Nuclear repulsion energy | 41.945171 |
| 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' | 3553 | 3553 | ||||
| 2 | A' | 3138 | 3138 | ||||
| 3 | A' | 3045 | 3045 | ||||
| 4 | A' | 1703 | 1703 | ||||
| 5 | A' | 1539 | 1539 | ||||
| 6 | A' | 1496 | 1496 | ||||
| 7 | A' | 1200 | 1200 | ||||
| 8 | A' | 1077 | 1077 | ||||
| 9 | A' | 875 | 875 | ||||
| 10 | A" | 3651 | 3651 | ||||
| 11 | A" | 3182 | 3182 | ||||
| 12 | A" | 1559 | 1559 | ||||
| 13 | A" | 1374 | 1374 | ||||
| 14 | A" | 983 | 983 | ||||
| 15 | A" | 321 | 321 |
| A | B | C |
|---|---|---|
| 3.45722 | 0.75736 | 0.72701 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.049 | 0.709 | 0.000 |
| N2 | 0.049 | -0.759 | 0.000 |
| H3 | -0.945 | 1.171 | 0.000 |
| H4 | 0.588 | 1.060 | 0.880 |
| H5 | 0.588 | 1.060 | -0.880 |
| H6 | -0.437 | -1.116 | -0.815 |
| H7 | -0.437 | -1.116 | 0.815 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4683 | 1.0967 | 1.0900 | 1.0900 | 2.0571 | 2.0571 | N2 | 1.4683 | 2.1717 | 2.0913 | 2.0913 | 1.0142 | 1.0142 | H3 | 1.0967 | 2.1717 | 1.7716 | 1.7716 | 2.4808 | 2.4808 | H4 | 1.0900 | 2.0913 | 1.7716 | 1.7608 | 2.9427 | 2.4057 | H5 | 1.0900 | 2.0913 | 1.7716 | 1.7608 | 2.4057 | 2.9427 | H6 | 2.0571 | 1.0142 | 2.4808 | 2.9427 | 2.4057 | 1.6309 | H7 | 2.0571 | 1.0142 | 2.4808 | 2.4057 | 2.9427 | 1.6309 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.583 | C1 | N2 | H7 | 110.583 | |
| N2 | C1 | H3 | 114.932 | N2 | C1 | H4 | 108.757 | |
| N2 | C1 | H5 | 108.757 | H3 | C1 | H4 | 108.218 | |
| H3 | C1 | H5 | 108.218 | H4 | C1 | H5 | 107.737 | |
| H6 | N2 | H7 | 107.027 |