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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.693883 |
| Energy at 298.15K | -170.700569 |
| HF Energy | -170.126443 |
| Nuclear repulsion energy | 82.294019 |
| 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 | 3901 | 3722 | 15.76 | |||
| 2 | A | 3619 | 3453 | 0.56 | |||
| 3 | A | 3534 | 3372 | 0.65 | |||
| 4 | A | 3144 | 2999 | 33.78 | |||
| 5 | A | 3059 | 2919 | 63.63 | |||
| 6 | A | 1685 | 1607 | 25.49 | |||
| 7 | A | 1537 | 1466 | 0.37 | |||
| 8 | A | 1468 | 1400 | 52.38 | |||
| 9 | A | 1421 | 1355 | 0.48 | |||
| 10 | A | 1409 | 1345 | 2.39 | |||
| 11 | A | 1202 | 1147 | 20.40 | |||
| 12 | A | 1136 | 1084 | 32.00 | |||
| 13 | A | 1069 | 1020 | 227.77 | |||
| 14 | A | 936 | 893 | 4.02 | |||
| 15 | A | 894 | 853 | 126.35 | |||
| 16 | A | 491 | 469 | 62.27 | |||
| 17 | A | 424 | 404 | 102.42 | |||
| 18 | A | 323 | 308 | 57.58 |
| A | B | C |
|---|---|---|
| 1.27406 | 0.32167 | 0.28786 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.227 | -0.157 | -0.023 |
| C2 | -0.037 | 0.541 | 0.047 |
| O3 | -1.197 | -0.265 | -0.111 |
| H4 | 1.250 | -0.722 | -0.866 |
| H5 | 1.328 | -0.791 | 0.763 |
| H6 | -0.067 | 1.086 | 1.001 |
| H7 | -0.083 | 1.265 | -0.770 |
| H8 | -1.221 | -0.863 | 0.638 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4450 | 2.4273 | 1.0152 | 1.0153 | 2.0655 | 2.0722 | 2.6323 | C2 | 1.4450 | 1.4219 | 2.0215 | 2.0366 | 1.0983 | 1.0925 | 1.9302 | O3 | 2.4273 | 1.4219 | 2.6009 | 2.7226 | 2.0832 | 2.0040 | 0.9587 | H4 | 1.0152 | 2.0215 | 2.6009 | 1.6329 | 2.9136 | 2.3949 | 2.8964 | H5 | 1.0153 | 2.0366 | 2.7226 | 1.6329 | 2.3502 | 2.9268 | 2.5531 | H6 | 2.0655 | 1.0983 | 2.0832 | 2.9136 | 2.3502 | 1.7792 | 2.2949 | H7 | 2.0722 | 1.0925 | 2.0040 | 2.3949 | 2.9268 | 1.7792 | 2.7941 | H8 | 2.6323 | 1.9302 | 0.9587 | 2.8964 | 2.5531 | 2.2949 | 2.7941 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.696 | N1 | C2 | H6 | 107.830 | |
| N1 | C2 | H7 | 108.703 | C2 | N1 | H4 | 109.257 | |
| C2 | N1 | H5 | 110.525 | C2 | O3 | H8 | 106.732 | |
| O3 | C2 | H6 | 110.853 | O3 | C2 | H7 | 104.939 | |
| H4 | N1 | H5 | 107.064 | H6 | C2 | H7 | 108.605 |