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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 | -169.890176 |
| Energy at 298.15K | |
| HF Energy | -169.782231 |
| Nuclear repulsion energy | 80.689821 |
| 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 | 3569 | 3569 | 0.44 | |||
| 2 | A | 3475 | 3475 | 3.37 | |||
| 3 | A | 3466 | 3466 | 0.59 | |||
| 4 | A | 3167 | 3167 | 29.29 | |||
| 5 | A | 3066 | 3066 | 67.32 | |||
| 6 | A | 1751 | 1751 | 22.78 | |||
| 7 | A | 1574 | 1574 | 0.49 | |||
| 8 | A | 1451 | 1451 | 24.30 | |||
| 9 | A | 1426 | 1426 | 0.64 | |||
| 10 | A | 1392 | 1392 | 4.97 | |||
| 11 | A | 1180 | 1180 | 20.24 | |||
| 12 | A | 1097 | 1097 | 38.67 | |||
| 13 | A | 941 | 941 | 177.98 | |||
| 14 | A | 911 | 911 | 6.13 | |||
| 15 | A | 683 | 683 | 243.57 | |||
| 16 | A | 451 | 451 | 46.38 | |||
| 17 | A | 437 | 437 | 173.73 | |||
| 18 | A | 334 | 334 | 73.72 |
| A | B | C |
|---|---|---|
| 1.27300 | 0.30255 | 0.27339 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.240 | -0.171 | -0.025 |
| C2 | -0.020 | 0.540 | 0.053 |
| O3 | -1.247 | -0.256 | -0.114 |
| H4 | 1.363 | -0.680 | -0.899 |
| H5 | 1.446 | -0.760 | 0.781 |
| H6 | -0.033 | 1.087 | 1.001 |
| H7 | -0.072 | 1.253 | -0.767 |
| H8 | -1.288 | -0.892 | 0.650 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4489 | 2.4901 | 1.0188 | 1.0191 | 2.0633 | 2.0738 | 2.7139 | C2 | 1.4489 | 1.4724 | 2.0758 | 2.0906 | 1.0951 | 1.0880 | 2.0041 | O3 | 2.4901 | 1.4724 | 2.7589 | 2.8826 | 2.1268 | 2.0215 | 0.9945 | H4 | 1.0188 | 2.0758 | 2.7589 | 1.6835 | 2.9470 | 2.4116 | 3.0778 | H5 | 1.0191 | 2.0906 | 2.8826 | 1.6835 | 2.3770 | 2.9589 | 2.7408 | H6 | 2.0633 | 1.0951 | 2.1268 | 2.9470 | 2.3770 | 1.7768 | 2.3704 | H7 | 2.0738 | 1.0880 | 2.0215 | 2.4116 | 2.9589 | 1.7768 | 2.8442 | H8 | 2.7139 | 2.0041 | 0.9945 | 3.0778 | 2.7408 | 2.3704 | 2.8442 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.938 | N1 | C2 | H6 | 107.586 | |
| N1 | C2 | H7 | 108.836 | C2 | N1 | H4 | 113.386 | |
| C2 | N1 | H5 | 114.673 | C2 | O3 | H8 | 107.062 | |
| O3 | C2 | H6 | 111.004 | O3 | C2 | H7 | 103.255 | |
| H4 | N1 | H5 | 111.400 | H6 | C2 | H7 | 108.960 |