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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -35.493290 |
| Energy at 298.15K | -35.503746 |
| Nuclear repulsion energy | 80.091122 |
| 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 | 3548 | 3368 | 0.24 | |||
| 2 | A | 3186 | 3025 | 3.51 | |||
| 3 | A | 3146 | 2987 | 21.50 | |||
| 4 | A | 3060 | 2905 | 100.40 | |||
| 5 | A | 1564 | 1485 | 1.47 | |||
| 6 | A | 1545 | 1467 | 0.44 | |||
| 7 | A | 1514 | 1437 | 0.05 | |||
| 8 | A | 1471 | 1397 | 0.01 | |||
| 9 | A | 1280 | 1215 | 17.94 | |||
| 10 | A | 1164 | 1105 | 1.01 | |||
| 11 | A | 1141 | 1084 | 0.25 | |||
| 12 | A | 949 | 901 | 38.07 | |||
| 13 | A | 776 | 737 | 124.53 | |||
| 14 | A | 350 | 332 | 1.83 | |||
| 15 | A | 332 | 315 | 5.94 | |||
| 16 | A | 186 | 177 | 1.87 | |||
| 17 | B | 3563 | 3382 | 0.81 | |||
| 18 | B | 3186 | 3025 | 66.95 | |||
| 19 | B | 3145 | 2985 | 82.16 | |||
| 20 | B | 3047 | 2893 | 10.71 | |||
| 21 | B | 1538 | 1460 | 11.39 | |||
| 22 | B | 1513 | 1436 | 14.28 | |||
| 23 | B | 1469 | 1394 | 0.19 | |||
| 24 | B | 1453 | 1379 | 0.60 | |||
| 25 | B | 1184 | 1124 | 3.37 | |||
| 26 | B | 1152 | 1094 | 23.23 | |||
| 27 | B | 1029 | 977 | 0.45 | |||
| 28 | B | 829 | 787 | 32.18 | |||
| 29 | B | 503 | 477 | 2.07 | |||
| 30 | B | 248 | 236 | 0.94 |
| A | B | C |
|---|---|---|
| 0.47381 | 0.18617 | 0.15067 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.147 | 0.710 | -0.709 |
| N2 | 0.147 | -0.710 | -0.709 |
| C3 | 0.147 | 1.434 | 0.550 |
| C4 | -0.147 | -1.434 | 0.550 |
| H5 | -1.149 | 0.779 | -0.911 |
| H6 | 1.149 | -0.779 | -0.911 |
| H7 | -0.104 | 2.496 | 0.376 |
| H8 | -0.408 | 1.081 | 1.443 |
| H9 | 1.230 | 1.364 | 0.756 |
| H10 | 0.104 | -2.496 | 0.376 |
| H11 | 0.408 | -1.081 | 1.443 |
| H12 | -1.230 | -1.364 | 0.756 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4502 | 1.4815 | 2.4863 | 1.0246 | 1.9841 | 2.0899 | 2.1994 | 2.1143 | 3.3937 | 2.8546 | 2.7606 | N2 | 1.4502 | 2.4863 | 1.4815 | 1.9841 | 1.0246 | 3.3937 | 2.8546 | 2.7606 | 2.0899 | 2.1994 | 2.1143 | C3 | 1.4815 | 2.4863 | 2.8832 | 2.0596 | 2.8343 | 1.1045 | 1.1092 | 1.1051 | 3.9337 | 2.6822 | 3.1252 | C4 | 2.4863 | 1.4815 | 2.8832 | 2.8343 | 2.0596 | 3.9337 | 2.6822 | 3.1252 | 1.1045 | 1.1092 | 1.1051 | H5 | 1.0246 | 1.9841 | 2.0596 | 2.8343 | 2.7762 | 2.3866 | 2.4861 | 2.9634 | 3.7347 | 3.3800 | 2.7156 | H6 | 1.9841 | 1.0246 | 2.8343 | 2.0596 | 2.7762 | 3.7347 | 3.3800 | 2.7156 | 2.3866 | 2.4861 | 2.9634 | H7 | 2.0899 | 3.3937 | 1.1045 | 3.9337 | 2.3866 | 3.7347 | 1.7971 | 1.7906 | 4.9955 | 3.7677 | 4.0381 | H8 | 2.1994 | 2.8546 | 1.1092 | 2.6822 | 2.4861 | 3.3800 | 1.7971 | 1.7988 | 3.7677 | 2.3118 | 2.6697 | H9 | 2.1143 | 2.7606 | 1.1051 | 3.1252 | 2.9634 | 2.7156 | 1.7906 | 1.7988 | 4.0381 | 2.6697 | 3.6734 | H10 | 3.3937 | 2.0899 | 3.9337 | 1.1045 | 3.7347 | 2.3866 | 4.9955 | 3.7677 | 4.0381 | 1.7971 | 1.7906 | H11 | 2.8546 | 2.1994 | 2.6822 | 1.1092 | 3.3800 | 2.4861 | 3.7677 | 2.3118 | 2.6697 | 1.7971 | 1.7988 | H12 | 2.7606 | 2.1143 | 3.1252 | 1.1051 | 2.7156 | 2.9634 | 4.0381 | 2.6697 | 3.6734 | 1.7906 | 1.7988 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.000 | N1 | N2 | H6 | 105.293 | |
| N1 | C3 | H7 | 106.929 | N1 | C3 | H8 | 115.445 | |
| N1 | C3 | H9 | 108.781 | N2 | N1 | C3 | 116.000 | |
| N2 | N1 | H5 | 105.293 | N2 | C4 | H10 | 106.929 | |
| N2 | C4 | H11 | 115.445 | N2 | C4 | H12 | 108.781 | |
| C3 | N1 | H5 | 109.177 | C4 | N2 | H6 | 109.177 | |
| H7 | C3 | H8 | 108.548 | H7 | C3 | H9 | 108.268 | |
| H8 | C3 | H9 | 108.660 | H10 | C4 | H11 | 108.548 | |
| H10 | C4 | H12 | 108.268 | H11 | C4 | H12 | 108.660 |