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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 | -133.552818 |
| Energy at 298.15K | -133.558218 |
| HF Energy | -133.087662 |
| Nuclear repulsion energy | 70.907748 |
| 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 | 3676 | 3525 | 18.57 | |||
| 2 | A | 3555 | 3409 | 12.09 | |||
| 3 | A | 3303 | 3168 | 8.45 | |||
| 4 | A | 3214 | 3082 | 6.72 | |||
| 5 | A | 3188 | 3057 | 5.33 | |||
| 6 | A | 1705 | 1635 | 140.69 | |||
| 7 | A | 1635 | 1568 | 20.08 | |||
| 8 | A | 1445 | 1386 | 2.66 | |||
| 9 | A | 1328 | 1274 | 9.77 | |||
| 10 | A | 1283 | 1231 | 37.02 | |||
| 11 | A | 1073 | 1029 | 14.89 | |||
| 12 | A | 989 | 948 | 31.41 | |||
| 13 | A | 952 | 913 | 3.97 | |||
| 14 | A | 818 | 784 | 58.09 | |||
| 15 | A | 715 | 686 | 32.40 | |||
| 16 | A | 606 | 581 | 233.32 | |||
| 17 | A | 458 | 439 | 3.32 | |||
| 18 | A | 333 | 320 | 47.05 |
| A | B | C |
|---|---|---|
| 1.84403 | 0.32937 | 0.28205 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.260 | -0.202 | 0.016 |
| C2 | 0.066 | 0.439 | 0.000 |
| N3 | -1.195 | -0.171 | -0.092 |
| H4 | 1.327 | -1.293 | 0.024 |
| H5 | 2.184 | 0.375 | 0.002 |
| H6 | 0.031 | 1.533 | -0.015 |
| H7 | -1.199 | -1.160 | 0.143 |
| H8 | -1.936 | 0.323 | 0.394 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3543 | 2.4570 | 1.0937 | 1.0898 | 2.1260 | 2.6422 | 3.2604 | C2 | 1.3543 | 1.4039 | 2.1421 | 2.1190 | 1.0948 | 2.0442 | 2.0440 | N3 | 2.4570 | 1.4039 | 2.7623 | 3.4243 | 2.1003 | 1.0167 | 1.0150 | H4 | 1.0937 | 2.1421 | 2.7623 | 1.8758 | 3.1093 | 2.5321 | 3.6598 | H5 | 1.0898 | 2.1190 | 3.4243 | 1.8758 | 2.4454 | 3.7182 | 4.1393 | H6 | 2.1260 | 1.0948 | 2.1003 | 3.1093 | 2.4454 | 2.9649 | 2.3450 | H7 | 2.6422 | 2.0442 | 1.0167 | 2.5321 | 3.7182 | 2.9649 | 1.6752 | H8 | 3.2604 | 2.0440 | 1.0150 | 3.6598 | 4.1393 | 2.3450 | 1.6752 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.933 | C1 | C2 | H6 | 120.093 | |
| C2 | C1 | H4 | 121.735 | C2 | C1 | H5 | 119.829 | |
| C2 | N3 | H7 | 114.288 | C2 | N3 | H8 | 114.386 | |
| N3 | C2 | H6 | 113.824 | H4 | C1 | H5 | 118.426 | |
| H7 | N3 | H8 | 111.087 |