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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 | -170.913219 |
| Energy at 298.15K | -170.919839 |
| HF Energy | -170.745238 |
| Nuclear repulsion energy | 82.168171 |
| 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 | 3846 | 3846 | 10.55 | |||
| 2 | A | 3634 | 3634 | 0.75 | |||
| 3 | A | 3539 | 3539 | 0.50 | |||
| 4 | A | 3167 | 3167 | 33.83 | |||
| 5 | A | 3077 | 3077 | 65.30 | |||
| 6 | A | 1699 | 1699 | 23.73 | |||
| 7 | A | 1544 | 1544 | 0.43 | |||
| 8 | A | 1450 | 1450 | 44.98 | |||
| 9 | A | 1413 | 1413 | 0.83 | |||
| 10 | A | 1398 | 1398 | 4.72 | |||
| 11 | A | 1180 | 1180 | 25.02 | |||
| 12 | A | 1122 | 1122 | 24.57 | |||
| 13 | A | 1032 | 1032 | 245.00 | |||
| 14 | A | 924 | 924 | 3.93 | |||
| 15 | A | 856 | 856 | 156.95 | |||
| 16 | A | 480 | 480 | 49.81 | |||
| 17 | A | 426 | 426 | 113.17 | |||
| 18 | A | 306 | 306 | 70.96 |
| A | B | C |
|---|---|---|
| 1.28867 | 0.31821 | 0.28612 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.230 | -0.158 | -0.020 |
| C2 | -0.031 | 0.535 | 0.048 |
| O3 | -1.202 | -0.263 | -0.116 |
| H4 | 1.269 | -0.714 | -0.868 |
| H5 | 1.338 | -0.795 | 0.762 |
| H6 | -0.062 | 1.083 | 0.995 |
| H7 | -0.075 | 1.256 | -0.768 |
| H8 | -1.283 | -0.827 | 0.662 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4405 | 2.4359 | 1.0143 | 1.0144 | 2.0598 | 2.0644 | 2.6881 | C2 | 1.4405 | 1.4270 | 2.0220 | 2.0379 | 1.0949 | 1.0893 | 1.9497 | O3 | 2.4359 | 1.4270 | 2.6215 | 2.7392 | 2.0847 | 2.0010 | 0.9645 | H4 | 1.0143 | 2.0220 | 2.6215 | 1.6335 | 2.9109 | 2.3870 | 2.9772 | H5 | 1.0144 | 2.0379 | 2.7392 | 1.6335 | 2.3542 | 2.9228 | 2.6225 | H6 | 2.0598 | 1.0949 | 2.0847 | 2.9109 | 2.3542 | 1.7714 | 2.2910 | H7 | 2.0644 | 1.0893 | 2.0010 | 2.3870 | 2.9228 | 1.7714 | 2.8007 | H8 | 2.6881 | 1.9497 | 0.9645 | 2.9772 | 2.6225 | 2.2910 | 2.8007 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.309 | N1 | C2 | H6 | 107.887 | |
| N1 | C2 | H7 | 108.585 | C2 | N1 | H4 | 109.687 | |
| C2 | N1 | H5 | 111.031 | C2 | O3 | H8 | 107.655 | |
| O3 | C2 | H6 | 110.833 | O3 | C2 | H7 | 104.553 | |
| H4 | N1 | H5 | 107.249 | H6 | C2 | H7 | 108.396 |