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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 | -170.582993 |
| Energy at 298.15K | -170.589715 |
| HF Energy | -170.110895 |
| Nuclear repulsion energy | 82.750874 |
| 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 | 3984 | 3702 | 13.59 | |||
| 2 | A | 3731 | 3466 | 1.08 | |||
| 3 | A | 3645 | 3386 | 0.41 | |||
| 4 | A | 3231 | 3001 | 34.81 | |||
| 5 | A | 3139 | 2917 | 66.41 | |||
| 6 | A | 1793 | 1666 | 40.63 | |||
| 7 | A | 1580 | 1468 | 0.11 | |||
| 8 | A | 1506 | 1399 | 59.34 | |||
| 9 | A | 1463 | 1359 | 0.70 | |||
| 10 | A | 1454 | 1351 | 3.77 | |||
| 11 | A | 1228 | 1141 | 37.42 | |||
| 12 | A | 1168 | 1085 | 39.44 | |||
| 13 | A | 1112 | 1033 | 246.10 | |||
| 14 | A | 956 | 888 | 2.86 | |||
| 15 | A | 916 | 851 | 160.59 | |||
| 16 | A | 504 | 468 | 60.18 | |||
| 17 | A | 432 | 401 | 128.49 | |||
| 18 | A | 322 | 299 | 82.21 |
| A | B | C |
|---|---|---|
| 1.29771 | 0.32376 | 0.29052 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.220 | -0.158 | -0.020 |
| C2 | -0.036 | 0.535 | 0.047 |
| O3 | -1.189 | -0.264 | -0.113 |
| H4 | 1.270 | -0.703 | -0.864 |
| H5 | 1.344 | -0.778 | 0.763 |
| H6 | -0.072 | 1.076 | 0.994 |
| H7 | -0.081 | 1.255 | -0.764 |
| H8 | -1.271 | -0.842 | 0.638 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4355 | 2.4126 | 1.0063 | 1.0064 | 2.0543 | 2.0596 | 2.6654 | C2 | 1.4355 | 1.4118 | 2.0173 | 2.0347 | 1.0915 | 1.0855 | 1.9419 | O3 | 2.4126 | 1.4118 | 2.6085 | 2.7287 | 2.0664 | 1.9896 | 0.9516 | H4 | 1.0063 | 2.0173 | 2.6085 | 1.6304 | 2.9021 | 2.3816 | 2.9556 | H5 | 1.0064 | 2.0347 | 2.7287 | 1.6304 | 2.3446 | 2.9147 | 2.6185 | H6 | 2.0543 | 1.0915 | 2.0664 | 2.9021 | 2.3446 | 1.7669 | 2.2900 | H7 | 2.0596 | 1.0855 | 1.9896 | 2.3816 | 2.9147 | 1.7669 | 2.7892 | H8 | 2.6654 | 1.9419 | 0.9516 | 2.9556 | 2.6185 | 2.2900 | 2.7892 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.835 | N1 | C2 | H6 | 107.990 | |
| N1 | C2 | H7 | 108.775 | C2 | N1 | H4 | 110.169 | |
| C2 | N1 | H5 | 111.657 | C2 | O3 | H8 | 108.943 | |
| O3 | C2 | H6 | 110.618 | O3 | C2 | H7 | 104.878 | |
| H4 | N1 | H5 | 108.204 | H6 | C2 | H7 | 108.513 |