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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -208.886877 |
| Energy at 298.15K | -208.880479 |
| Nuclear repulsion energy | 122.728946 |
| 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 | 3982 | 3982 | 51.31 | |||
| 2 | A | 3853 | 3853 | 49.94 | |||
| 3 | A | 3326 | 3326 | 10.87 | |||
| 4 | A | 3264 | 3264 | 20.45 | |||
| 5 | A | 3200 | 3200 | 9.24 | |||
| 6 | A | 1982 | 1982 | 466.29 | |||
| 7 | A | 1805 | 1805 | 120.96 | |||
| 8 | A | 1619 | 1619 | 6.84 | |||
| 9 | A | 1609 | 1609 | 9.08 | |||
| 10 | A | 1550 | 1550 | 85.82 | |||
| 11 | A | 1453 | 1453 | 141.66 | |||
| 12 | A | 1236 | 1236 | 0.84 | |||
| 13 | A | 1162 | 1162 | 9.33 | |||
| 14 | A | 1069 | 1069 | 14.85 | |||
| 15 | A | 910 | 910 | 0.36 | |||
| 16 | A | 699 | 699 | 25.37 | |||
| 17 | A | 599 | 599 | 21.40 | |||
| 18 | A | 561 | 561 | 5.01 | |||
| 19 | A | 445 | 445 | 3.69 | |||
| 20 | A | 128 | 128 | 306.81 | |||
| 21 | A | 28 | 28 | 5.21 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.363 | -0.308 | -0.000 |
| C2 | 0.080 | 0.157 | -0.004 |
| N3 | 1.001 | -0.843 | -0.015 |
| O4 | 0.391 | 1.309 | 0.003 |
| H5 | -2.010 | 0.553 | -0.105 |
| H6 | -1.550 | -1.006 | -0.813 |
| H7 | -1.591 | -0.814 | 0.936 |
| H8 | 1.962 | -0.599 | 0.040 |
| H9 | 0.749 | -1.799 | 0.049 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5161 | 2.4233 | 2.3853 | 1.0824 | 1.0877 | 1.0884 | 3.3376 | 2.5859 | C2 | 1.5161 | 1.3589 | 1.1934 | 2.1298 | 2.1598 | 2.1489 | 2.0282 | 2.0681 | N3 | 2.4233 | 1.3589 | 2.2369 | 3.3198 | 2.6776 | 2.7606 | 0.9933 | 0.9912 | O4 | 2.3853 | 1.1934 | 2.2369 | 2.5189 | 3.1290 | 3.0504 | 2.4719 | 3.1295 | H5 | 1.0824 | 2.1298 | 3.3198 | 2.5189 | 1.7732 | 1.7690 | 4.1380 | 3.6293 | H6 | 1.0877 | 2.1598 | 2.6776 | 3.1290 | 1.7732 | 1.7604 | 3.6371 | 2.5808 | H7 | 1.0884 | 2.1489 | 2.7606 | 3.0504 | 1.7690 | 1.7604 | 3.6701 | 2.6893 | H8 | 3.3376 | 2.0282 | 0.9933 | 2.4719 | 4.1380 | 3.6371 | 3.6701 | 1.7066 | H9 | 2.5859 | 2.0681 | 0.9912 | 3.1295 | 3.6293 | 2.5808 | 2.6893 | 1.7066 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 114.781 | C1 | C2 | O4 | 122.929 | |
| C2 | C1 | H5 | 108.951 | C2 | C1 | H6 | 111.024 | |
| C2 | C1 | H7 | 110.111 | C2 | N3 | H8 | 118.306 | |
| C2 | N3 | H9 | 122.517 | N3 | C2 | O4 | 122.290 | |
| H5 | C1 | H6 | 109.587 | H5 | C1 | H7 | 109.152 | |
| H6 | C1 | H7 | 107.990 | H8 | N3 | H9 | 118.625 |