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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 | -170.621572 |
| Energy at 298.15K | -170.628232 |
| HF Energy | -170.084309 |
| Nuclear repulsion energy | 82.422677 |
| 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 | 3946 | 3946 | 13.82 | |||
| 2 | A | 3706 | 3706 | 0.78 | |||
| 3 | A | 3613 | 3613 | 0.52 | |||
| 4 | A | 3228 | 3228 | 34.28 | |||
| 5 | A | 3141 | 3141 | 60.76 | |||
| 6 | A | 1731 | 1731 | 26.52 | |||
| 7 | A | 1580 | 1580 | 0.73 | |||
| 8 | A | 1479 | 1479 | 53.26 | |||
| 9 | A | 1439 | 1439 | 0.18 | |||
| 10 | A | 1429 | 1429 | 5.43 | |||
| 11 | A | 1203 | 1203 | 28.62 | |||
| 12 | A | 1156 | 1156 | 26.06 | |||
| 13 | A | 1083 | 1083 | 225.90 | |||
| 14 | A | 937 | 937 | 4.06 | |||
| 15 | A | 893 | 893 | 148.39 | |||
| 16 | A | 490 | 490 | 50.70 | |||
| 17 | A | 423 | 423 | 115.18 | |||
| 18 | A | 307 | 307 | 76.56 |
| A | B | C |
|---|---|---|
| 1.28808 | 0.32113 | 0.28822 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.227 | -0.159 | -0.018 |
| C2 | -0.033 | 0.537 | 0.048 |
| O3 | -1.194 | -0.265 | -0.117 |
| H4 | 1.262 | -0.708 | -0.866 |
| H5 | 1.320 | -0.802 | 0.756 |
| H6 | -0.068 | 1.081 | 0.993 |
| H7 | -0.073 | 1.257 | -0.764 |
| H8 | -1.281 | -0.821 | 0.660 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4406 | 2.4255 | 1.0108 | 1.0110 | 2.0580 | 2.0617 | 2.6817 | C2 | 1.4406 | 1.4213 | 2.0151 | 2.0308 | 1.0908 | 1.0855 | 1.9444 | O3 | 2.4255 | 1.4213 | 2.6054 | 2.7150 | 2.0763 | 1.9979 | 0.9599 | H4 | 1.0108 | 2.0151 | 2.6054 | 1.6263 | 2.9022 | 2.3776 | 2.9681 | H5 | 1.0110 | 2.0308 | 2.7150 | 1.6263 | 2.3507 | 2.9138 | 2.6031 | H6 | 2.0580 | 1.0908 | 2.0763 | 2.9022 | 2.3507 | 1.7656 | 2.2804 | H7 | 2.0617 | 1.0855 | 1.9979 | 2.3776 | 2.9138 | 1.7656 | 2.7942 | H8 | 2.6817 | 1.9444 | 0.9599 | 2.9681 | 2.6031 | 2.2804 | 2.7942 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.883 | N1 | C2 | H6 | 107.988 | |
| N1 | C2 | H7 | 108.586 | C2 | N1 | H4 | 109.320 | |
| C2 | N1 | H5 | 110.640 | C2 | O3 | H8 | 107.906 | |
| O3 | C2 | H6 | 110.802 | O3 | C2 | H7 | 104.890 | |
| H4 | N1 | H5 | 107.094 | H6 | C2 | H7 | 108.443 |