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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 | -170.689121 |
| Energy at 298.15K | -170.695812 |
| HF Energy | -170.126693 |
| Nuclear repulsion energy | 82.397267 |
| 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 | 3929 | 3753 | 17.71 | |||
| 2 | A | 3636 | 3473 | 0.76 | |||
| 3 | A | 3550 | 3391 | 0.56 | |||
| 4 | A | 3153 | 3012 | 33.14 | |||
| 5 | A | 3070 | 2932 | 62.17 | |||
| 6 | A | 1690 | 1614 | 26.75 | |||
| 7 | A | 1541 | 1472 | 0.36 | |||
| 8 | A | 1474 | 1408 | 53.60 | |||
| 9 | A | 1427 | 1363 | 0.41 | |||
| 10 | A | 1414 | 1351 | 2.85 | |||
| 11 | A | 1207 | 1153 | 21.28 | |||
| 12 | A | 1146 | 1094 | 40.18 | |||
| 13 | A | 1083 | 1034 | 212.37 | |||
| 14 | A | 939 | 897 | 3.91 | |||
| 15 | A | 897 | 857 | 130.40 | |||
| 16 | A | 494 | 472 | 60.63 | |||
| 17 | A | 421 | 402 | 104.10 | |||
| 18 | A | 323 | 309 | 59.54 |
| A | B | C |
|---|---|---|
| 1.27666 | 0.32260 | 0.28864 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.225 | -0.156 | -0.023 |
| C2 | -0.038 | 0.540 | 0.048 |
| O3 | -1.194 | -0.265 | -0.111 |
| H4 | 1.252 | -0.719 | -0.867 |
| H5 | 1.327 | -0.791 | 0.762 |
| H6 | -0.069 | 1.086 | 1.000 |
| H7 | -0.083 | 1.265 | -0.768 |
| H8 | -1.221 | -0.866 | 0.634 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4439 | 2.4233 | 1.0143 | 1.0144 | 2.0647 | 2.0707 | 2.6299 | C2 | 1.4439 | 1.4185 | 2.0210 | 2.0361 | 1.0978 | 1.0921 | 1.9290 | O3 | 2.4233 | 1.4185 | 2.6003 | 2.7197 | 2.0799 | 2.0021 | 0.9572 | H4 | 1.0143 | 2.0210 | 2.6003 | 1.6319 | 2.9128 | 2.3934 | 2.8963 | H5 | 1.0144 | 2.0361 | 2.7197 | 1.6319 | 2.3512 | 2.9254 | 2.5524 | H6 | 2.0647 | 1.0978 | 2.0799 | 2.9128 | 2.3512 | 1.7771 | 2.2955 | H7 | 2.0707 | 1.0921 | 2.0021 | 2.3934 | 2.9254 | 1.7771 | 2.7930 | H8 | 2.6299 | 1.9290 | 0.9572 | 2.8963 | 2.5524 | 2.2955 | 2.7930 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.689 | N1 | C2 | H6 | 107.871 | |
| N1 | C2 | H7 | 108.684 | C2 | N1 | H4 | 109.358 | |
| C2 | N1 | H5 | 110.633 | C2 | O3 | H8 | 106.969 | |
| O3 | C2 | H6 | 110.855 | O3 | C2 | H7 | 105.034 | |
| H4 | N1 | H5 | 107.106 | H6 | C2 | H7 | 108.481 |