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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 | -170.802105 |
| Energy at 298.15K | -170.808665 |
| HF Energy | -170.146589 |
| Nuclear repulsion energy | 82.436511 |
| 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 | 3905 | 3682 | 27.10 | |||
| 2 | A | 3641 | 3434 | 5.13 | |||
| 3 | A | 3553 | 3351 | 2.02 | |||
| 4 | A | 3146 | 2967 | 22.79 | |||
| 5 | A | 3072 | 2897 | 45.24 | |||
| 6 | A | 1687 | 1591 | 29.48 | |||
| 7 | A | 1540 | 1452 | 0.04 | |||
| 8 | A | 1450 | 1368 | 38.50 | |||
| 9 | A | 1410 | 1330 | 0.41 | |||
| 10 | A | 1395 | 1316 | 6.28 | |||
| 11 | A | 1181 | 1114 | 41.22 | |||
| 12 | A | 1128 | 1064 | 32.33 | |||
| 13 | A | 1055 | 995 | 211.99 | |||
| 14 | A | 924 | 872 | 3.29 | |||
| 15 | A | 837 | 789 | 135.59 | |||
| 16 | A | 486 | 459 | 45.30 | |||
| 17 | A | 386 | 365 | 85.95 | |||
| 18 | A | 273 | 258 | 75.92 |
| A | B | C |
|---|---|---|
| 1.29020 | 0.32109 | 0.28838 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.223 | -0.158 | -0.019 |
| C2 | -0.034 | 0.536 | 0.047 |
| O3 | -1.194 | -0.265 | -0.116 |
| H4 | 1.285 | -0.704 | -0.868 |
| H5 | 1.347 | -0.785 | 0.765 |
| H6 | -0.075 | 1.076 | 0.996 |
| H7 | -0.079 | 1.258 | -0.765 |
| H8 | -1.287 | -0.832 | 0.650 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4375 | 2.4211 | 1.0115 | 1.0113 | 2.0590 | 2.0634 | 2.6840 | C2 | 1.4375 | 1.4197 | 2.0290 | 2.0414 | 1.0924 | 1.0880 | 1.9512 | O3 | 2.4211 | 1.4197 | 2.6273 | 2.7388 | 2.0711 | 1.9967 | 0.9574 | H4 | 1.0115 | 2.0290 | 2.6273 | 1.6360 | 2.9148 | 2.3921 | 2.9898 | H5 | 1.0113 | 2.0414 | 2.7388 | 1.6360 | 2.3537 | 2.9238 | 2.6373 | H6 | 2.0590 | 1.0924 | 2.0711 | 2.9148 | 2.3537 | 1.7709 | 2.2872 | H7 | 2.0634 | 1.0880 | 1.9967 | 2.3921 | 2.9238 | 1.7709 | 2.7988 | H8 | 2.6840 | 1.9512 | 0.9574 | 2.9898 | 2.6373 | 2.2872 | 2.7988 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.855 | N1 | C2 | H6 | 108.173 | |
| N1 | C2 | H7 | 108.794 | C2 | N1 | H4 | 110.691 | |
| C2 | N1 | H5 | 111.770 | C2 | O3 | H8 | 108.776 | |
| O3 | C2 | H6 | 110.391 | O3 | C2 | H7 | 104.774 | |
| H4 | N1 | H5 | 107.960 | H6 | C2 | H7 | 108.624 |