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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -187.925729 |
| Energy at 298.15K | -187.933037 |
| HF Energy | -187.780257 |
| Nuclear repulsion energy | 119.581465 |
| 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 | 3201 | 3048 | 1.89 | |||
| 2 | A1 | 3069 | 2921 | 7.74 | |||
| 3 | A1 | 1556 | 1482 | 0.00 | |||
| 4 | A1 | 1466 | 1396 | 8.35 | |||
| 5 | A1 | 1362 | 1296 | 20.59 | |||
| 6 | A1 | 1085 | 1033 | 11.14 | |||
| 7 | A1 | 766 | 729 | 1.24 | |||
| 8 | A1 | 358 | 340 | 0.73 | |||
| 9 | A2 | 3136 | 2985 | 0.00 | |||
| 10 | A2 | 1566 | 1491 | 0.00 | |||
| 11 | A2 | 1097 | 1044 | 0.00 | |||
| 12 | A2 | 448 | 427 | 0.00 | |||
| 13 | A2 | 107 | 102 | 0.00 | |||
| 14 | B1 | 3133 | 2983 | 31.03 | |||
| 15 | B1 | 1588 | 1512 | 28.37 | |||
| 16 | B1 | 959 | 913 | 0.37 | |||
| 17 | B1 | 186 | 177 | 0.03 | |||
| 18 | B2 | 3200 | 3046 | 25.18 | |||
| 19 | B2 | 3066 | 2919 | 0.47 | |||
| 20 | B2 | 1544 | 1470 | 15.44 | |||
| 21 | B2 | 1424 | 1356 | 1.94 | |||
| 22 | B2 | 1172 | 1116 | 10.20 | |||
| 23 | B2 | 819 | 780 | 20.93 | |||
| 24 | B2 | 587 | 559 | 0.00 |
| A | B | C |
|---|---|---|
| 0.51125 | 0.21710 | 0.16174 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.639 | 0.810 |
| N2 | 0.000 | -0.639 | 0.810 |
| C3 | 0.000 | 1.382 | -0.527 |
| C4 | 0.000 | -1.382 | -0.527 |
| H5 | 0.000 | 2.443 | -0.288 |
| H6 | 0.000 | -2.443 | -0.288 |
| H7 | 0.891 | 1.130 | -1.111 |
| H8 | -0.891 | 1.130 | -1.111 |
| H9 | -0.891 | -1.130 | -1.111 |
| H10 | 0.891 | -1.130 | -1.111 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2773 | 1.5304 | 2.4234 | 2.1124 | 3.2715 | 2.1737 | 2.1737 | 2.7589 | 2.7589 | N2 | 1.2773 | 2.4234 | 1.5304 | 3.2715 | 2.1124 | 2.7589 | 2.7589 | 2.1737 | 2.1737 | C3 | 1.5304 | 2.4234 | 2.7645 | 1.0870 | 3.8324 | 1.0943 | 1.0943 | 2.7285 | 2.7285 | C4 | 2.4234 | 1.5304 | 2.7645 | 3.8324 | 1.0870 | 2.7285 | 2.7285 | 1.0943 | 1.0943 | H5 | 2.1124 | 3.2715 | 1.0870 | 3.8324 | 4.8855 | 1.7869 | 1.7869 | 3.7727 | 3.7727 | H6 | 3.2715 | 2.1124 | 3.8324 | 1.0870 | 4.8855 | 3.7727 | 3.7727 | 1.7869 | 1.7869 | H7 | 2.1737 | 2.7589 | 1.0943 | 2.7285 | 1.7869 | 3.7727 | 1.7816 | 2.8776 | 2.2598 | H8 | 2.1737 | 2.7589 | 1.0943 | 2.7285 | 1.7869 | 3.7727 | 1.7816 | 2.2598 | 2.8776 | H9 | 2.7589 | 2.1737 | 2.7285 | 1.0943 | 3.7727 | 1.7869 | 2.8776 | 2.2598 | 1.7816 | H10 | 2.7589 | 2.1737 | 2.7285 | 1.0943 | 3.7727 | 1.7869 | 2.2598 | 2.8776 | 1.7816 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.070 | N1 | C3 | H5 | 106.385 | |
| N1 | C3 | H7 | 110.726 | N1 | C3 | H8 | 110.726 | |
| N2 | N1 | C3 | 119.070 | N2 | C4 | H6 | 106.385 | |
| N2 | C4 | H9 | 110.726 | N2 | C4 | H10 | 110.726 | |
| H5 | C3 | H7 | 110.001 | H5 | C3 | H8 | 110.001 | |
| H6 | C4 | H9 | 110.001 | H6 | C4 | H10 | 110.001 | |
| H7 | C3 | H8 | 108.982 | H9 | C4 | H10 | 108.982 |