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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 | -170.628169 |
| Energy at 298.15K | -170.634832 |
| HF Energy | -170.089282 |
| Nuclear repulsion energy | 82.003833 |
| 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 | 3842 | 3686 | 15.29 | |||
| 2 | A | 3579 | 3434 | 0.30 | |||
| 3 | A | 3495 | 3353 | 1.04 | |||
| 4 | A | 3140 | 3012 | 37.76 | |||
| 5 | A | 3051 | 2927 | 69.66 | |||
| 6 | A | 1679 | 1611 | 17.66 | |||
| 7 | A | 1514 | 1453 | 0.71 | |||
| 8 | A | 1448 | 1389 | 56.43 | |||
| 9 | A | 1407 | 1350 | 1.43 | |||
| 10 | A | 1401 | 1344 | 1.96 | |||
| 11 | A | 1187 | 1139 | 22.80 | |||
| 12 | A | 1139 | 1093 | 26.08 | |||
| 13 | A | 1073 | 1030 | 226.36 | |||
| 14 | A | 926 | 888 | 4.06 | |||
| 15 | A | 909 | 872 | 103.39 | |||
| 16 | A | 485 | 465 | 51.90 | |||
| 17 | A | 421 | 404 | 98.70 | |||
| 18 | A | 312 | 300 | 57.52 |
| A | B | C |
|---|---|---|
| 1.26628 | 0.31980 | 0.28658 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.235 | -0.155 | -0.020 |
| C2 | -0.036 | 0.539 | 0.048 |
| O3 | -1.196 | -0.267 | -0.116 |
| H4 | 1.237 | -0.731 | -0.867 |
| H5 | 1.299 | -0.818 | 0.758 |
| H6 | -0.067 | 1.095 | 1.006 |
| H7 | -0.078 | 1.272 | -0.775 |
| H8 | -1.251 | -0.834 | 0.664 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4496 | 2.4356 | 1.0245 | 1.0247 | 2.0764 | 2.0809 | 2.6669 | C2 | 1.4496 | 1.4223 | 2.0178 | 2.0319 | 1.1085 | 1.1026 | 1.9351 | O3 | 2.4356 | 1.4223 | 2.5887 | 2.7008 | 2.0948 | 2.0128 | 0.9665 | H4 | 1.0245 | 2.0178 | 2.5887 | 1.6291 | 2.9234 | 2.3981 | 2.9239 | H5 | 1.0247 | 2.0319 | 2.7008 | 1.6291 | 2.3636 | 2.9353 | 2.5522 | H6 | 2.0764 | 1.1085 | 2.0948 | 2.9234 | 2.3636 | 1.7905 | 2.2891 | H7 | 2.0809 | 1.1026 | 2.0128 | 2.3981 | 2.9353 | 1.7905 | 2.8079 | H8 | 2.6669 | 1.9351 | 0.9665 | 2.9239 | 2.5522 | 2.2891 | 2.8079 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.004 | N1 | C2 | H6 | 107.782 | |
| N1 | C2 | H7 | 108.477 | C2 | N1 | H4 | 108.059 | |
| C2 | N1 | H5 | 109.210 | C2 | O3 | H8 | 106.640 | |
| O3 | C2 | H6 | 111.126 | O3 | C2 | H7 | 105.020 | |
| H4 | N1 | H5 | 105.315 | H6 | C2 | H7 | 108.151 |