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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 | -170.983690 |
| Energy at 298.15K | |
| HF Energy | -170.790955 |
| Nuclear repulsion energy | 82.222591 |
| 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 | 3856 | 3856 | 16.45 | |||
| 2 | A | 3613 | 3613 | 1.13 | |||
| 3 | A | 3527 | 3527 | 0.51 | |||
| 4 | A | 3141 | 3141 | 32.81 | |||
| 5 | A | 3052 | 3052 | 65.86 | |||
| 6 | A | 1682 | 1682 | 27.73 | |||
| 7 | A | 1524 | 1524 | 0.06 | |||
| 8 | A | 1448 | 1448 | 40.64 | |||
| 9 | A | 1406 | 1406 | 0.94 | |||
| 10 | A | 1390 | 1390 | 3.69 | |||
| 11 | A | 1184 | 1184 | 24.85 | |||
| 12 | A | 1113 | 1113 | 28.60 | |||
| 13 | A | 1021 | 1021 | 245.08 | |||
| 14 | A | 928 | 928 | 2.80 | |||
| 15 | A | 849 | 849 | 150.51 | |||
| 16 | A | 483 | 483 | 57.02 | |||
| 17 | A | 425 | 425 | 102.76 | |||
| 18 | A | 315 | 315 | 65.38 |
| A | B | C |
|---|---|---|
| 1.28472 | 0.31930 | 0.28656 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.226 | -0.159 | -0.023 |
| C2 | -0.032 | 0.538 | 0.047 |
| O3 | -1.202 | -0.263 | -0.112 |
| H4 | 1.270 | -0.718 | -0.867 |
| H5 | 1.349 | -0.781 | 0.767 |
| H6 | -0.062 | 1.084 | 0.996 |
| H7 | -0.080 | 1.258 | -0.768 |
| H8 | -1.250 | -0.854 | 0.644 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4399 | 2.4325 | 1.0135 | 1.0134 | 2.0594 | 2.0660 | 2.6568 | C2 | 1.4399 | 1.4272 | 2.0268 | 2.0412 | 1.0950 | 1.0890 | 1.9432 | O3 | 2.4325 | 1.4272 | 2.6247 | 2.7482 | 2.0840 | 2.0009 | 0.9606 | H4 | 1.0135 | 2.0268 | 2.6247 | 1.6371 | 2.9139 | 2.3949 | 2.9410 | H5 | 1.0134 | 2.0412 | 2.7482 | 1.6371 | 2.3500 | 2.9256 | 2.6030 | H6 | 2.0594 | 1.0950 | 2.0840 | 2.9139 | 2.3500 | 1.7733 | 2.2999 | H7 | 2.0660 | 1.0890 | 2.0009 | 2.3949 | 2.9256 | 1.7733 | 2.7968 | H8 | 2.6568 | 1.9432 | 0.9606 | 2.9410 | 2.6030 | 2.2999 | 2.7968 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.082 | N1 | C2 | H6 | 107.889 | |
| N1 | C2 | H7 | 108.773 | C2 | N1 | H4 | 110.192 | |
| C2 | N1 | H5 | 111.434 | C2 | O3 | H8 | 107.320 | |
| O3 | C2 | H6 | 110.742 | O3 | C2 | H7 | 104.546 | |
| H4 | N1 | H5 | 107.744 | H6 | C2 | H7 | 108.565 |