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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.618477 |
| Energy at 298.15K | -133.623959 |
| HF Energy | -133.083068 |
| Nuclear repulsion energy | 71.691448 |
| 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 | 3736 | 3511 | 18.59 | |||
| 2 | A | 3621 | 3403 | 15.69 | |||
| 3 | A | 3345 | 3144 | 4.92 | |||
| 4 | A | 3247 | 3052 | 4.61 | |||
| 5 | A | 3235 | 3040 | 7.00 | |||
| 6 | A | 1741 | 1637 | 106.14 | |||
| 7 | A | 1671 | 1570 | 24.07 | |||
| 8 | A | 1472 | 1383 | 1.37 | |||
| 9 | A | 1359 | 1277 | 7.93 | |||
| 10 | A | 1312 | 1233 | 25.42 | |||
| 11 | A | 1094 | 1029 | 10.04 | |||
| 12 | A | 1030 | 968 | 20.80 | |||
| 13 | A | 975 | 916 | 1.17 | |||
| 14 | A | 833 | 783 | 56.01 | |||
| 15 | A | 753 | 708 | 67.28 | |||
| 16 | A | 642 | 603 | 219.69 | |||
| 17 | A | 468 | 440 | 3.94 | |||
| 18 | A | 358 | 336 | 50.02 |
| A | B | C |
|---|---|---|
| 1.89671 | 0.33585 | 0.28821 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.245 | -0.198 | 0.018 |
| C2 | 0.068 | 0.430 | -0.002 |
| N3 | -1.185 | -0.167 | -0.094 |
| H4 | 1.317 | -1.276 | 0.025 |
| H5 | 2.162 | 0.368 | 0.002 |
| H6 | 0.031 | 1.513 | -0.015 |
| H7 | -1.185 | -1.148 | 0.139 |
| H8 | -1.908 | 0.317 | 0.412 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3344 | 2.4334 | 1.0808 | 1.0772 | 2.0981 | 2.6127 | 3.2196 | C2 | 1.3344 | 1.3914 | 2.1148 | 2.0949 | 1.0833 | 2.0203 | 2.0225 | N3 | 2.4334 | 1.3914 | 2.7398 | 3.3912 | 2.0751 | 1.0084 | 1.0068 | H4 | 1.0808 | 2.1148 | 2.7398 | 1.8483 | 3.0715 | 2.5084 | 3.6181 | H5 | 1.0772 | 2.0949 | 3.3912 | 1.8483 | 2.4196 | 3.6771 | 4.0913 | H6 | 2.0981 | 1.0833 | 2.0751 | 3.0715 | 2.4196 | 2.9295 | 2.3179 | H7 | 2.6127 | 2.0203 | 1.0084 | 2.5084 | 3.6771 | 2.9295 | 1.6561 | H8 | 3.2196 | 2.0225 | 1.0068 | 3.6181 | 4.0913 | 2.3179 | 1.6561 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.426 | C1 | C2 | H6 | 120.057 | |
| C2 | C1 | H4 | 121.883 | C2 | C1 | H5 | 120.245 | |
| C2 | N3 | H7 | 113.716 | C2 | N3 | H8 | 114.033 | |
| N3 | C2 | H6 | 113.387 | H4 | C1 | H5 | 117.855 | |
| H7 | N3 | H8 | 110.537 |