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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 | -170.957866 |
| Energy at 298.15K | |
| HF Energy | -170.775268 |
| Nuclear repulsion energy | 82.196693 |
| 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 | 3808 | 3808 | 6.81 | |||
| 2 | A | 3616 | 3616 | 0.39 | |||
| 3 | A | 3530 | 3530 | 0.94 | |||
| 4 | A | 3158 | 3158 | 34.51 | |||
| 5 | A | 3063 | 3063 | 70.13 | |||
| 6 | A | 1741 | 1741 | 35.67 | |||
| 7 | A | 1534 | 1534 | 0.11 | |||
| 8 | A | 1458 | 1458 | 44.73 | |||
| 9 | A | 1421 | 1421 | 1.87 | |||
| 10 | A | 1405 | 1405 | 2.50 | |||
| 11 | A | 1189 | 1189 | 26.81 | |||
| 12 | A | 1118 | 1118 | 27.08 | |||
| 13 | A | 1025 | 1025 | 274.53 | |||
| 14 | A | 932 | 932 | 3.07 | |||
| 15 | A | 868 | 868 | 158.86 | |||
| 16 | A | 484 | 484 | 58.00 | |||
| 17 | A | 437 | 437 | 122.00 | |||
| 18 | A | 323 | 323 | 76.89 |
| A | B | C |
|---|---|---|
| 1.29026 | 0.31823 | 0.28611 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.228 | -0.159 | -0.022 |
| C2 | -0.031 | 0.536 | 0.047 |
| O3 | -1.202 | -0.263 | -0.114 |
| H4 | 1.274 | -0.715 | -0.867 |
| H5 | 1.354 | -0.781 | 0.768 |
| H6 | -0.062 | 1.082 | 0.995 |
| H7 | -0.079 | 1.253 | -0.769 |
| H8 | -1.279 | -0.840 | 0.651 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4396 | 2.4344 | 1.0127 | 1.0128 | 2.0589 | 2.0647 | 2.6842 | C2 | 1.4396 | 1.4269 | 2.0254 | 2.0423 | 1.0945 | 1.0881 | 1.9540 | O3 | 2.4344 | 1.4269 | 2.6273 | 2.7535 | 2.0828 | 1.9976 | 0.9618 | H4 | 1.0127 | 2.0254 | 2.6273 | 1.6381 | 2.9122 | 2.3905 | 2.9731 | H5 | 1.0128 | 2.0423 | 2.7535 | 1.6381 | 2.3510 | 2.9249 | 2.6369 | H6 | 2.0589 | 1.0945 | 2.0828 | 2.9122 | 2.3510 | 1.7730 | 2.3012 | H7 | 2.0647 | 1.0881 | 1.9976 | 2.3905 | 2.9249 | 1.7730 | 2.8006 | H8 | 2.6842 | 1.9540 | 0.9618 | 2.9731 | 2.6369 | 2.3012 | 2.8006 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.259 | N1 | C2 | H6 | 107.895 | |
| N1 | C2 | H7 | 108.737 | C2 | N1 | H4 | 110.139 | |
| C2 | N1 | H5 | 111.585 | C2 | O3 | H8 | 108.192 | |
| O3 | C2 | H6 | 110.696 | O3 | C2 | H7 | 104.362 | |
| H4 | N1 | H5 | 107.948 | H6 | C2 | H7 | 108.645 |