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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 | -169.445477 |
| Energy at 298.15K | -169.452081 |
| HF Energy | -169.122478 |
| Nuclear repulsion energy | 80.417476 |
| 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 | 3578 | 3392 | 0.42 | |||
| 2 | A | 3494 | 3312 | 2.59 | |||
| 3 | A | 3471 | 3290 | 0.53 | |||
| 4 | A | 3186 | 3020 | 29.38 | |||
| 5 | A | 3083 | 2923 | 62.21 | |||
| 6 | A | 1772 | 1680 | 22.33 | |||
| 7 | A | 1593 | 1510 | 0.69 | |||
| 8 | A | 1465 | 1389 | 25.20 | |||
| 9 | A | 1438 | 1363 | 0.32 | |||
| 10 | A | 1406 | 1333 | 4.02 | |||
| 11 | A | 1189 | 1127 | 15.74 | |||
| 12 | A | 1103 | 1046 | 34.04 | |||
| 13 | A | 953 | 904 | 179.80 | |||
| 14 | A | 917 | 869 | 11.19 | |||
| 15 | A | 732 | 694 | 240.03 | |||
| 16 | A | 455 | 432 | 39.50 | |||
| 17 | A | 444 | 421 | 178.62 | |||
| 18 | A | 345 | 327 | 67.56 |
| A | B | C |
|---|---|---|
| 1.26393 | 0.30015 | 0.27114 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.249 | -0.171 | -0.023 |
| C2 | -0.021 | 0.543 | 0.054 |
| O3 | -1.251 | -0.258 | -0.116 |
| H4 | 1.359 | -0.680 | -0.900 |
| H5 | 1.430 | -0.780 | 0.775 |
| H6 | -0.036 | 1.087 | 1.005 |
| H7 | -0.069 | 1.257 | -0.767 |
| H8 | -1.297 | -0.884 | 0.654 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4589 | 2.5031 | 1.0199 | 1.0203 | 2.0718 | 2.0806 | 2.7290 | C2 | 1.4589 | 1.4779 | 2.0763 | 2.0916 | 1.0961 | 1.0889 | 2.0068 | O3 | 2.5031 | 1.4779 | 2.7580 | 2.8725 | 2.1315 | 2.0291 | 0.9939 | H4 | 1.0199 | 2.0763 | 2.7580 | 1.6801 | 2.9497 | 2.4099 | 3.0842 | H5 | 1.0203 | 2.0916 | 2.8725 | 1.6801 | 2.3848 | 2.9619 | 2.7308 | H6 | 2.0718 | 1.0961 | 2.1315 | 2.9497 | 2.3848 | 1.7809 | 2.3667 | H7 | 2.0806 | 1.0889 | 2.0291 | 2.4099 | 2.9619 | 1.7809 | 2.8486 | H8 | 2.7290 | 2.0068 | 0.9939 | 3.0842 | 2.7308 | 2.3667 | 2.8486 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.925 | N1 | C2 | H6 | 107.515 | |
| N1 | C2 | H7 | 108.623 | C2 | N1 | H4 | 112.575 | |
| C2 | N1 | H5 | 113.882 | C2 | O3 | H8 | 106.924 | |
| O3 | C2 | H6 | 110.937 | O3 | C2 | H7 | 103.426 | |
| H4 | N1 | H5 | 110.873 | H6 | C2 | H7 | 109.180 |