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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 | -170.957865 |
| Energy at 298.15K | -170.964529 |
| HF Energy | -170.775267 |
| Nuclear repulsion energy | 82.196420 |
| 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 | 3809 | 3809 | 6.81 | |||
| 2 | A | 3616 | 3616 | 0.39 | |||
| 3 | A | 3530 | 3530 | 0.94 | |||
| 4 | A | 3159 | 3159 | 34.53 | |||
| 5 | A | 3064 | 3064 | 70.13 | |||
| 6 | A | 1741 | 1741 | 35.67 | |||
| 7 | A | 1534 | 1534 | 0.11 | |||
| 8 | A | 1458 | 1458 | 44.73 | |||
| 9 | A | 1422 | 1422 | 1.88 | |||
| 10 | A | 1405 | 1405 | 2.48 | |||
| 11 | A | 1189 | 1189 | 26.83 | |||
| 12 | A | 1118 | 1118 | 27.10 | |||
| 13 | A | 1025 | 1025 | 274.30 | |||
| 14 | A | 932 | 932 | 3.06 | |||
| 15 | A | 867 | 867 | 158.99 | |||
| 16 | A | 484 | 484 | 57.26 | |||
| 17 | A | 438 | 438 | 123.85 | |||
| 18 | A | 322 | 322 | 75.89 |
| A | B | C |
|---|---|---|
| 1.29035 | 0.31822 | 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 | -0.780 | 0.768 |
| H6 | -0.062 | 1.082 | 0.995 |
| H7 | -0.079 | 1.253 | -0.770 |
| H8 | -1.280 | -0.840 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4396 | 2.4345 | 1.0127 | 1.0128 | 2.0589 | 2.0646 | 2.6844 | C2 | 1.4396 | 1.4269 | 2.0254 | 2.0424 | 1.0945 | 1.0881 | 1.9540 | O3 | 2.4345 | 1.4269 | 2.6274 | 2.7537 | 2.0828 | 1.9976 | 0.9618 | H4 | 1.0127 | 2.0254 | 2.6274 | 1.6381 | 2.9123 | 2.3905 | 2.9734 | H5 | 1.0128 | 2.0424 | 2.7537 | 1.6381 | 2.3510 | 2.9249 | 2.6374 | H6 | 2.0589 | 1.0945 | 2.0828 | 2.9123 | 2.3510 | 1.7730 | 2.3011 | H7 | 2.0646 | 1.0881 | 1.9976 | 2.3905 | 2.9249 | 1.7730 | 2.8006 | H8 | 2.6844 | 1.9540 | 0.9618 | 2.9734 | 2.6374 | 2.3011 | 2.8006 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.262 | N1 | C2 | H6 | 107.896 | |
| N1 | C2 | H7 | 108.733 | C2 | N1 | H4 | 110.143 | |
| C2 | N1 | H5 | 111.591 | C2 | O3 | H8 | 108.191 | |
| O3 | C2 | H6 | 110.698 | O3 | C2 | H7 | 104.359 | |
| H4 | N1 | H5 | 107.951 | H6 | C2 | H7 | 108.645 |