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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -189.076650 |
| Energy at 298.15K | |
| HF Energy | -188.860400 |
| Nuclear repulsion energy | 121.967006 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3204 | 3047 | 0.65 | |||
| 2 | A1 | 3062 | 2912 | 18.83 | |||
| 3 | A1 | 1624 | 1545 | 13.54 | |||
| 4 | A1 | 1498 | 1425 | 0.17 | |||
| 5 | A1 | 1429 | 1359 | 18.71 | |||
| 6 | A1 | 1108 | 1054 | 4.38 | |||
| 7 | A1 | 880 | 837 | 0.07 | |||
| 8 | A1 | 372 | 354 | 0.72 | |||
| 9 | A2 | 3140 | 2986 | 0.00 | |||
| 10 | A2 | 1508 | 1434 | 0.00 | |||
| 11 | A2 | 1096 | 1042 | 0.00 | |||
| 12 | A2 | 470 | 447 | 0.00 | |||
| 13 | A2 | 8i | 7i | 0.00 | |||
| 14 | B1 | 3135 | 2981 | 33.70 | |||
| 15 | B1 | 1533 | 1458 | 27.02 | |||
| 16 | B1 | 957 | 910 | 6.03 | |||
| 17 | B1 | 196 | 186 | 0.27 | |||
| 18 | B2 | 3204 | 3047 | 26.88 | |||
| 19 | B2 | 3061 | 2911 | 3.52 | |||
| 20 | B2 | 1487 | 1414 | 13.49 | |||
| 21 | B2 | 1411 | 1342 | 1.84 | |||
| 22 | B2 | 1187 | 1129 | 12.84 | |||
| 23 | B2 | 965 | 918 | 11.62 | |||
| 24 | B2 | 624 | 594 | 0.04 |
| A | B | C |
|---|---|---|
| 0.54461 | 0.22358 | 0.16857 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.625 | -0.782 |
| N2 | 0.000 | -0.625 | -0.782 |
| C3 | 0.000 | 1.360 | 0.503 |
| C4 | 0.000 | -1.360 | 0.503 |
| H5 | 0.000 | 2.421 | 0.267 |
| H6 | 0.000 | -2.421 | 0.267 |
| H7 | -0.888 | 1.121 | 1.096 |
| H8 | 0.888 | 1.121 | 1.096 |
| H9 | 0.888 | -1.121 | 1.096 |
| H10 | -0.888 | -1.121 | 1.096 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2495 | 1.4807 | 2.3647 | 2.0806 | 3.2216 | 2.1356 | 2.1356 | 2.7133 | 2.7133 | N2 | 1.2495 | 2.3647 | 1.4807 | 3.2216 | 2.0806 | 2.7133 | 2.7133 | 2.1356 | 2.1356 | C3 | 1.4807 | 2.3647 | 2.7207 | 1.0866 | 3.7887 | 1.0939 | 1.0939 | 2.7012 | 2.7012 | C4 | 2.3647 | 1.4807 | 2.7207 | 3.7887 | 1.0866 | 2.7012 | 2.7012 | 1.0939 | 1.0939 | H5 | 2.0806 | 3.2216 | 1.0866 | 3.7887 | 4.8422 | 1.7788 | 1.7788 | 3.7444 | 3.7444 | H6 | 3.2216 | 2.0806 | 3.7887 | 1.0866 | 4.8422 | 3.7444 | 3.7444 | 1.7788 | 1.7788 | H7 | 2.1356 | 2.7133 | 1.0939 | 2.7012 | 1.7788 | 3.7444 | 1.7752 | 2.8597 | 2.2420 | H8 | 2.1356 | 2.7133 | 1.0939 | 2.7012 | 1.7788 | 3.7444 | 1.7752 | 2.2420 | 2.8597 | H9 | 2.7133 | 2.1356 | 2.7012 | 1.0939 | 3.7444 | 1.7788 | 2.8597 | 2.2420 | 1.7752 | H10 | 2.7133 | 2.1356 | 2.7012 | 1.0939 | 3.7444 | 1.7788 | 2.2420 | 2.8597 | 1.7752 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.788 | N1 | C3 | H5 | 107.276 | |
| N1 | C3 | H7 | 111.203 | N1 | C3 | H8 | 111.203 | |
| N2 | N1 | C3 | 119.788 | N2 | C4 | H6 | 107.276 | |
| N2 | C4 | H9 | 111.203 | N2 | C4 | H10 | 111.203 | |
| H5 | C3 | H7 | 109.329 | H5 | C3 | H8 | 109.329 | |
| H6 | C4 | H9 | 109.329 | H6 | C4 | H10 | 109.329 | |
| H7 | C3 | H8 | 108.471 | H9 | C4 | H10 | 108.471 |