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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 | -170.514723 |
| Energy at 298.15K | -170.521407 |
| HF Energy | -170.067568 |
| Nuclear repulsion energy | 82.447325 |
| 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 | 3890 | 3601 | 18.84 | |||
| 2 | A | 3689 | 3416 | 1.47 | |||
| 3 | A | 3599 | 3332 | 0.63 | |||
| 4 | A | 3239 | 2998 | 34.52 | |||
| 5 | A | 3151 | 2917 | 61.73 | |||
| 6 | A | 1770 | 1639 | 31.70 | |||
| 7 | A | 1599 | 1480 | 0.33 | |||
| 8 | A | 1497 | 1386 | 55.65 | |||
| 9 | A | 1456 | 1348 | 0.80 | |||
| 10 | A | 1450 | 1342 | 4.13 | |||
| 11 | A | 1220 | 1129 | 31.55 | |||
| 12 | A | 1168 | 1081 | 27.76 | |||
| 13 | A | 1102 | 1020 | 253.71 | |||
| 14 | A | 952 | 881 | 2.96 | |||
| 15 | A | 916 | 848 | 154.79 | |||
| 16 | A | 497 | 460 | 52.45 | |||
| 17 | A | 427 | 395 | 124.87 | |||
| 18 | A | 313 | 290 | 82.30 |
| A | B | C |
|---|---|---|
| 1.28642 | 0.32195 | 0.28894 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.224 | -0.158 | -0.018 |
| C2 | -0.033 | 0.537 | 0.048 |
| O3 | -1.192 | -0.265 | -0.118 |
| H4 | 1.268 | -0.704 | -0.870 |
| H5 | 1.327 | -0.802 | 0.757 |
| H6 | -0.071 | 1.080 | 0.996 |
| H7 | -0.074 | 1.259 | -0.764 |
| H8 | -1.286 | -0.827 | 0.659 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4382 | 2.4202 | 1.0125 | 1.0127 | 2.0589 | 2.0615 | 2.6843 | C2 | 1.4382 | 1.4190 | 2.0189 | 2.0358 | 1.0926 | 1.0870 | 1.9500 | O3 | 2.4202 | 1.4190 | 2.6090 | 2.7196 | 2.0747 | 1.9969 | 0.9632 | H4 | 1.0125 | 2.0189 | 2.6090 | 1.6309 | 2.9080 | 2.3803 | 2.9789 | H5 | 1.0127 | 2.0358 | 2.7196 | 1.6309 | 2.3563 | 2.9192 | 2.6148 | H6 | 2.0589 | 1.0926 | 2.0747 | 2.9080 | 2.3563 | 1.7684 | 2.2854 | H7 | 2.0615 | 1.0870 | 1.9969 | 2.3803 | 2.9192 | 1.7684 | 2.8002 | H8 | 2.6843 | 1.9500 | 0.9632 | 2.9789 | 2.6148 | 2.2854 | 2.8002 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.781 | N1 | C2 | H6 | 108.109 | |
| N1 | C2 | H7 | 108.645 | C2 | N1 | H4 | 109.705 | |
| C2 | N1 | H5 | 111.133 | C2 | O3 | H8 | 108.365 | |
| O3 | C2 | H6 | 110.719 | O3 | C2 | H7 | 104.889 | |
| H4 | N1 | H5 | 107.278 | H6 | C2 | H7 | 108.452 |