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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 | -133.583895 |
| Energy at 298.15K | -133.589302 |
| HF Energy | -133.114911 |
| Nuclear repulsion energy | 71.554562 |
| 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 | 3702 | 3509 | 13.86 | |||
| 2 | A | 3588 | 3401 | 12.40 | |||
| 3 | A | 3317 | 3144 | 8.87 | |||
| 4 | A | 3223 | 3055 | 7.32 | |||
| 5 | A | 3207 | 3040 | 7.15 | |||
| 6 | A | 1725 | 1635 | 125.81 | |||
| 7 | A | 1657 | 1571 | 27.77 | |||
| 8 | A | 1473 | 1396 | 1.70 | |||
| 9 | A | 1356 | 1285 | 10.40 | |||
| 10 | A | 1302 | 1235 | 32.80 | |||
| 11 | A | 1088 | 1032 | 12.29 | |||
| 12 | A | 989 | 937 | 33.97 | |||
| 13 | A | 967 | 917 | 4.08 | |||
| 14 | A | 762 | 722 | 151.01 | |||
| 15 | A | 674 | 639 | 178.53 | |||
| 16 | A | 634 | 601 | 51.92 | |||
| 17 | A | 469 | 445 | 3.80 | |||
| 18 | A | 347 | 329 | 44.74 |
| A | B | C |
|---|---|---|
| 1.87799 | 0.33549 | 0.28737 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.246 | -0.200 | 0.014 |
| C2 | 0.069 | 0.435 | 0.003 |
| N3 | -1.185 | -0.170 | -0.094 |
| H4 | 1.310 | -1.280 | 0.024 |
| H5 | 2.165 | 0.364 | 0.005 |
| H6 | 0.033 | 1.518 | -0.017 |
| H7 | -1.186 | -1.149 | 0.153 |
| H8 | -1.919 | 0.324 | 0.391 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3370 | 2.4342 | 1.0823 | 1.0782 | 2.1031 | 2.6149 | 3.2299 | C2 | 1.3370 | 1.3963 | 2.1169 | 2.0969 | 1.0840 | 2.0269 | 2.0285 | N3 | 2.4342 | 1.3963 | 2.7342 | 3.3943 | 2.0831 | 1.0101 | 1.0084 | H4 | 1.0823 | 2.1169 | 2.7342 | 1.8531 | 3.0760 | 2.5034 | 3.6240 | H5 | 1.0782 | 2.0969 | 3.3943 | 1.8531 | 2.4244 | 3.6802 | 4.1021 | H6 | 2.1031 | 1.0840 | 2.0831 | 3.0760 | 2.4244 | 2.9376 | 2.3241 | H7 | 2.6149 | 2.0269 | 1.0101 | 2.5034 | 3.6802 | 2.9376 | 1.6622 | H8 | 3.2299 | 2.0285 | 1.0084 | 3.6240 | 4.1021 | 2.3241 | 1.6622 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.877 | C1 | C2 | H6 | 120.257 | |
| C2 | C1 | H4 | 121.737 | C2 | C1 | H5 | 120.130 | |
| C2 | N3 | H7 | 113.800 | C2 | N3 | H8 | 114.068 | |
| N3 | C2 | H6 | 113.657 | H4 | C1 | H5 | 118.131 | |
| H7 | N3 | H8 | 110.876 |