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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 | -132.606119 |
| Energy at 298.15K | -132.611454 |
| HF Energy | -132.324744 |
| Nuclear repulsion energy | 71.209728 |
| 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 | 3714 | 3456 | 12.25 | |||
| 2 | A | 3600 | 3349 | 14.72 | |||
| 3 | A | 3297 | 3068 | 15.54 | |||
| 4 | A | 3214 | 2991 | 0.38 | |||
| 5 | A | 3203 | 2981 | 17.25 | |||
| 6 | A | 1773 | 1650 | 89.05 | |||
| 7 | A | 1756 | 1634 | 54.60 | |||
| 8 | A | 1553 | 1445 | 1.78 | |||
| 9 | A | 1409 | 1311 | 5.56 | |||
| 10 | A | 1330 | 1237 | 39.95 | |||
| 11 | A | 1097 | 1020 | 14.76 | |||
| 12 | A | 1044 | 972 | 28.66 | |||
| 13 | A | 1010 | 939 | 10.20 | |||
| 14 | A | 877 | 816 | 95.48 | |||
| 15 | A | 716 | 667 | 0.48 | |||
| 16 | A | 485 | 451 | 109.37 | |||
| 17 | A | 481 | 447 | 199.81 | |||
| 18 | A | 303 | 282 | 162.81 |
| A | B | C |
|---|---|---|
| 1.90965 | 0.32969 | 0.28239 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.257 | -0.198 | 0.015 |
| C2 | 0.076 | 0.431 | -0.004 |
| N3 | -1.190 | -0.169 | -0.061 |
| H4 | 1.337 | -1.279 | 0.028 |
| H5 | 2.183 | 0.361 | -0.001 |
| H6 | 0.040 | 1.516 | -0.020 |
| H7 | -1.245 | -1.169 | 0.068 |
| H8 | -1.979 | 0.355 | 0.285 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3381 | 2.4490 | 1.0846 | 1.0810 | 2.1027 | 2.6850 | 3.2945 | C2 | 1.3381 | 1.4023 | 2.1251 | 2.1078 | 1.0861 | 2.0763 | 2.0768 | N3 | 2.4490 | 1.4023 | 2.7622 | 3.4148 | 2.0865 | 1.0102 | 1.0083 | H4 | 1.0846 | 2.1251 | 2.7622 | 1.8454 | 3.0823 | 2.5852 | 3.7065 | H5 | 1.0810 | 2.1078 | 3.4148 | 1.8454 | 2.4347 | 3.7545 | 4.1717 | H6 | 2.1027 | 1.0861 | 2.0865 | 3.0823 | 2.4347 | 2.9783 | 2.3487 | H7 | 2.6850 | 2.0763 | 1.0102 | 2.5852 | 3.7545 | 2.9783 | 1.7059 | H8 | 3.2945 | 2.0768 | 1.0083 | 3.7065 | 4.1717 | 2.3487 | 1.7059 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.651 | C1 | C2 | H6 | 119.943 | |
| C2 | C1 | H4 | 122.253 | C2 | C1 | H5 | 120.848 | |
| C2 | N3 | H7 | 117.859 | C2 | N3 | H8 | 118.059 | |
| N3 | C2 | H6 | 113.352 | H4 | C1 | H5 | 116.889 | |
| H7 | N3 | H8 | 115.381 |