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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 | -133.557394 |
| Energy at 298.15K | -133.562867 |
| HF Energy | -133.077257 |
| Nuclear repulsion energy | 70.834840 |
| 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 | 3640 | 3493 | 4.12 | |||
| 2 | A | 3542 | 3398 | 3.37 | |||
| 3 | A | 3279 | 3145 | 12.94 | |||
| 4 | A | 3194 | 3064 | 8.22 | |||
| 5 | A | 3172 | 3044 | 9.14 | |||
| 6 | A | 1744 | 1673 | 91.57 | |||
| 7 | A | 1656 | 1588 | 22.00 | |||
| 8 | A | 1456 | 1397 | 2.10 | |||
| 9 | A | 1336 | 1281 | 5.76 | |||
| 10 | A | 1307 | 1254 | 23.73 | |||
| 11 | A | 1092 | 1048 | 7.32 | |||
| 12 | A | 1002 | 961 | 23.21 | |||
| 13 | A | 966 | 927 | 1.23 | |||
| 14 | A | 819 | 786 | 68.02 | |||
| 15 | A | 806 | 774 | 176.60 | |||
| 16 | A | 653 | 626 | 92.10 | |||
| 17 | A | 464 | 445 | 4.08 | |||
| 18 | A | 336 | 323 | 47.62 |
| A | B | C |
|---|---|---|
| 1.82933 | 0.32886 | 0.28238 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.256 | -0.201 | 0.019 |
| C2 | 0.067 | 0.438 | -0.003 |
| N3 | -1.203 | -0.168 | -0.107 |
| H4 | 1.322 | -1.297 | 0.028 |
| H5 | 2.190 | 0.368 | 0.007 |
| H6 | 0.032 | 1.536 | -0.018 |
| H7 | -1.173 | -1.154 | 0.155 |
| H8 | -1.894 | 0.301 | 0.479 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3501 | 2.4628 | 1.0974 | 1.0937 | 2.1256 | 2.6126 | 3.2229 | C2 | 1.3501 | 1.4114 | 2.1413 | 2.1238 | 1.0988 | 2.0241 | 2.0241 | N3 | 2.4628 | 1.4114 | 2.7693 | 3.4370 | 2.1068 | 1.0206 | 1.0198 | H4 | 1.0974 | 2.1413 | 2.7693 | 1.8775 | 3.1130 | 2.5022 | 3.6192 | H5 | 1.0937 | 2.1238 | 3.4370 | 1.8775 | 2.4535 | 3.6940 | 4.1115 | H6 | 2.1256 | 1.0988 | 2.1068 | 3.1130 | 2.4535 | 2.9528 | 2.3416 | H7 | 2.6126 | 2.0241 | 1.0206 | 2.5022 | 3.6940 | 2.9528 | 1.6558 | H8 | 3.2229 | 2.0241 | 1.0198 | 3.6192 | 4.1115 | 2.3416 | 1.6558 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.192 | C1 | C2 | H6 | 120.095 | |
| C2 | C1 | H4 | 121.719 | C2 | C1 | H5 | 120.332 | |
| C2 | N3 | H7 | 111.661 | C2 | N3 | H8 | 111.714 | |
| N3 | C2 | H6 | 113.551 | H4 | C1 | H5 | 117.937 | |
| H7 | N3 | H8 | 108.490 |