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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 | -207.444080 |
| Energy at 298.15K | |
| HF Energy | -206.742917 |
| Nuclear repulsion energy | 103.966652 |
| 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' | 3275 | 3154 | ||||
| 2 | A' | 3190 | 3073 | ||||
| 3 | A' | 3170 | 3053 | ||||
| 4 | A' | 1661 | 1600 | ||||
| 5 | A' | 1513 | 1458 | ||||
| 6 | A' | 1430 | 1377 | ||||
| 7 | A' | 1295 | 1247 | ||||
| 8 | A' | 1142 | 1100 | ||||
| 9 | A' | 884 | 852 | ||||
| 10 | A' | 606 | 583 | ||||
| 11 | A' | 350 | 337 | ||||
| 12 | A" | 966 | 931 | ||||
| 13 | A" | 862 | 830 | ||||
| 14 | A" | 636 | 612 | ||||
| 15 | A" | 134 | 129 |
| A | B | C |
|---|---|---|
| 1.74699 | 0.16774 | 0.15305 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.209 | 1.231 | 0.000 |
| C2 | 0.000 | 0.653 | 0.000 |
| N3 | -0.038 | -0.789 | 0.000 |
| O4 | -1.182 | -1.234 | 0.000 |
| H5 | 2.100 | 0.613 | 0.000 |
| H6 | 1.325 | 2.307 | 0.000 |
| H7 | -0.956 | 1.171 | 0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3400 | 2.3739 | 3.4340 | 1.0846 | 1.0828 | 2.1654 | C2 | 1.3400 | 1.4424 | 2.2266 | 2.1008 | 2.1198 | 1.0871 | N3 | 2.3739 | 1.4424 | 1.2271 | 2.5573 | 3.3833 | 2.1642 | O4 | 3.4340 | 2.2266 | 1.2271 | 3.7663 | 4.3391 | 2.4159 | H5 | 1.0846 | 2.1008 | 2.5573 | 3.7663 | 1.8632 | 3.1066 | H6 | 1.0828 | 2.1198 | 3.3833 | 4.3391 | 1.8632 | 2.5483 | H7 | 2.1654 | 1.0871 | 2.1642 | 2.4159 | 3.1066 | 2.5483 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 117.073 | C1 | C2 | H7 | 125.980 | |
| C2 | C1 | H5 | 119.727 | C2 | C1 | H6 | 121.720 | |
| C2 | N3 | O4 | 112.796 | N3 | C2 | H7 | 116.947 | |
| H5 | C1 | H6 | 118.553 |