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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 | -133.299876 |
| Energy at 298.15K | -133.305046 |
| HF Energy | -133.012526 |
| Nuclear repulsion energy | 70.776499 |
| 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 | 3764 | 3602 | 19.92 | |||
| 2 | A | 3627 | 3470 | 24.69 | |||
| 3 | A | 3285 | 3143 | 21.02 | |||
| 4 | A | 3195 | 3057 | 8.52 | |||
| 5 | A | 3179 | 3041 | 14.74 | |||
| 6 | A | 1748 | 1673 | 99.57 | |||
| 7 | A | 1710 | 1636 | 69.60 | |||
| 8 | A | 1516 | 1451 | 2.19 | |||
| 9 | A | 1380 | 1321 | 13.67 | |||
| 10 | A | 1316 | 1259 | 43.95 | |||
| 11 | A | 1081 | 1034 | 23.00 | |||
| 12 | A | 999 | 955 | 27.39 | |||
| 13 | A | 987 | 944 | 12.25 | |||
| 14 | A | 789 | 755 | 87.75 | |||
| 15 | A | 690 | 660 | 0.32 | |||
| 16 | A | 467 | 447 | 1.28 | |||
| 17 | A | 419 | 401 | 258.38 | |||
| 18 | A | 271 | 260 | 212.85 |
| A | B | C |
|---|---|---|
| 1.88665 | 0.32567 | 0.27835 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.270 | -0.199 | 0.011 |
| C2 | 0.071 | 0.437 | -0.001 |
| N3 | -1.192 | -0.174 | -0.044 |
| H4 | 1.352 | -1.286 | 0.019 |
| H5 | 2.195 | 0.369 | -0.004 |
| H6 | 0.029 | 1.527 | -0.016 |
| H7 | -1.260 | -1.177 | 0.052 |
| H8 | -2.013 | 0.356 | 0.200 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3574 | 2.4626 | 1.0902 | 1.0859 | 2.1261 | 2.7124 | 3.3351 | C2 | 1.3574 | 1.4034 | 2.1475 | 2.1260 | 1.0910 | 2.0925 | 2.0950 | N3 | 2.4626 | 1.4034 | 2.7776 | 3.4310 | 2.0939 | 1.0103 | 1.0078 | H4 | 1.0902 | 2.1475 | 2.7776 | 1.8570 | 3.1091 | 2.6145 | 3.7494 | H5 | 1.0859 | 2.1260 | 3.4310 | 1.8570 | 2.4572 | 3.7857 | 4.2137 | H6 | 2.1261 | 1.0910 | 2.0939 | 3.1091 | 2.4572 | 2.9964 | 2.3636 | H7 | 2.7124 | 2.0925 | 1.0103 | 2.6145 | 3.7857 | 2.9964 | 1.7155 | H8 | 3.3351 | 2.0950 | 1.0078 | 3.7494 | 4.2137 | 2.3636 | 1.7155 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.240 | C1 | C2 | H6 | 120.145 | |
| C2 | C1 | H4 | 122.286 | C2 | C1 | H5 | 120.544 | |
| C2 | N3 | H7 | 119.314 | C2 | N3 | H8 | 119.765 | |
| N3 | C2 | H6 | 113.573 | H4 | C1 | H5 | 117.164 | |
| H7 | N3 | H8 | 116.433 |