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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 | -170.744049 |
| Energy at 298.15K | -170.750749 |
| HF Energy | -170.127001 |
| Nuclear repulsion energy | 82.552968 |
| 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 | 3963 | 3963 | 18.72 | |||
| 2 | A | 3664 | 3664 | 0.96 | |||
| 3 | A | 3581 | 3581 | 0.57 | |||
| 4 | A | 3176 | 3176 | 33.04 | |||
| 5 | A | 3093 | 3093 | 62.50 | |||
| 6 | A | 1693 | 1693 | 27.59 | |||
| 7 | A | 1544 | 1544 | 0.33 | |||
| 8 | A | 1479 | 1479 | 54.66 | |||
| 9 | A | 1433 | 1433 | 0.44 | |||
| 10 | A | 1419 | 1419 | 2.91 | |||
| 11 | A | 1213 | 1213 | 22.19 | |||
| 12 | A | 1152 | 1152 | 45.36 | |||
| 13 | A | 1090 | 1090 | 205.18 | |||
| 14 | A | 942 | 942 | 3.82 | |||
| 15 | A | 897 | 897 | 135.32 | |||
| 16 | A | 497 | 497 | 62.04 | |||
| 17 | A | 422 | 422 | 104.09 | |||
| 18 | A | 325 | 325 | 60.27 |
| A | B | C |
|---|---|---|
| 1.28046 | 0.32394 | 0.28973 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.222 | -0.156 | -0.023 |
| C2 | -0.038 | 0.540 | 0.047 |
| O3 | -1.192 | -0.265 | -0.110 |
| H4 | 1.251 | -0.717 | -0.865 |
| H5 | 1.327 | -0.787 | 0.761 |
| H6 | -0.069 | 1.085 | 0.998 |
| H7 | -0.084 | 1.264 | -0.766 |
| H8 | -1.215 | -0.868 | 0.630 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4416 | 2.4183 | 1.0121 | 1.0122 | 2.0614 | 2.0677 | 2.6216 | C2 | 1.4416 | 1.4154 | 2.0181 | 2.0333 | 1.0961 | 1.0904 | 1.9251 | O3 | 2.4183 | 1.4154 | 2.5963 | 2.7161 | 2.0763 | 1.9992 | 0.9550 | H4 | 1.0121 | 2.0181 | 2.5963 | 1.6301 | 2.9083 | 2.3903 | 2.8873 | H5 | 1.0122 | 2.0333 | 2.7161 | 1.6301 | 2.3471 | 2.9209 | 2.5464 | H6 | 2.0614 | 1.0961 | 2.0763 | 2.9083 | 2.3471 | 1.7733 | 2.2943 | H7 | 2.0677 | 1.0904 | 1.9992 | 2.3903 | 2.9209 | 1.7733 | 2.7884 | H8 | 2.6216 | 1.9251 | 0.9550 | 2.8873 | 2.5464 | 2.2943 | 2.7884 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.649 | N1 | C2 | H6 | 107.870 | |
| N1 | C2 | H7 | 108.702 | C2 | N1 | H4 | 109.420 | |
| C2 | N1 | H5 | 110.698 | C2 | O3 | H8 | 107.002 | |
| O3 | C2 | H6 | 110.886 | O3 | C2 | H7 | 105.107 | |
| H4 | N1 | H5 | 107.268 | H6 | C2 | H7 | 108.396 |