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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 | -187.112118 |
| Energy at 298.15K | -187.122325 |
| Nuclear repulsion energy | 132.935135 |
| 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 | 3638 | 3234 | 0.18 | |||
| 2 | A | 3546 | 3152 | 0.06 | |||
| 3 | A | 3521 | 3130 | 7.18 | |||
| 4 | A | 3350 | 2978 | 8.66 | |||
| 5 | A | 1739 | 1546 | 0.22 | |||
| 6 | A | 1713 | 1523 | 0.00 | |||
| 7 | A | 1680 | 1493 | 0.01 | |||
| 8 | A | 1618 | 1438 | 0.12 | |||
| 9 | A | 1407 | 1251 | 18.79 | |||
| 10 | A | 1239 | 1101 | 1.41 | |||
| 11 | A | 1196 | 1063 | 1.67 | |||
| 12 | A | 1041 | 925 | 20.15 | |||
| 13 | A | 848 | 753 | 33.11 | |||
| 14 | A | 363 | 323 | 1.00 | |||
| 15 | A | 306 | 272 | 2.12 | |||
| 16 | A | 159 | 141 | 2.20 | |||
| 17 | B | 3655 | 3249 | 17.73 | |||
| 18 | B | 3546 | 3152 | 1.74 | |||
| 19 | B | 3518 | 3127 | 5.30 | |||
| 20 | B | 3346 | 2974 | 0.96 | |||
| 21 | B | 1725 | 1534 | 1.58 | |||
| 22 | B | 1713 | 1523 | 9.89 | |||
| 23 | B | 1605 | 1427 | 7.71 | |||
| 24 | B | 1550 | 1378 | 3.03 | |||
| 25 | B | 1250 | 1111 | 4.09 | |||
| 26 | B | 1212 | 1077 | 21.46 | |||
| 27 | B | 1096 | 974 | 2.97 | |||
| 28 | B | 940 | 836 | 21.82 | |||
| 29 | B | 526 | 468 | 2.94 | |||
| 30 | B | 227 | 202 | 0.33 |
| A | B | C |
|---|---|---|
| 0.44769 | 0.18130 | 0.14710 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.173 | 0.730 | -0.743 |
| N2 | 0.173 | -0.730 | -0.743 |
| C3 | 0.173 | 1.445 | 0.559 |
| C4 | -0.173 | -1.445 | 0.559 |
| H5 | -1.236 | 0.711 | -0.763 |
| H6 | 1.236 | -0.711 | -0.763 |
| H7 | -0.067 | 2.515 | 0.418 |
| H8 | -0.371 | 1.081 | 1.453 |
| H9 | 1.260 | 1.351 | 0.743 |
| H10 | 0.067 | -2.515 | 0.418 |
| H11 | 0.371 | -1.081 | 1.453 |
| H12 | -1.260 | -1.351 | 0.743 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.5011 | 1.5255 | 2.5352 | 1.0631 | 2.0159 | 2.1322 | 2.2328 | 2.1560 | 3.4554 | 2.8982 | 2.7783 | N2 | 1.5011 | 2.5352 | 1.5255 | 2.0159 | 1.0631 | 3.4554 | 2.8982 | 2.7783 | 2.1322 | 2.2328 | 2.1560 | C3 | 1.5255 | 2.5352 | 2.9108 | 2.0672 | 2.7429 | 1.1058 | 1.1086 | 1.1058 | 3.9640 | 2.6866 | 3.1470 | C4 | 2.5352 | 1.5255 | 2.9108 | 2.7429 | 2.0672 | 3.9640 | 2.6866 | 3.1470 | 1.1058 | 1.1086 | 1.1058 | H5 | 1.0631 | 2.0159 | 2.0672 | 2.7429 | 2.8520 | 2.4530 | 2.4070 | 2.9844 | 3.6742 | 3.2715 | 2.5528 | H6 | 2.0159 | 1.0631 | 2.7429 | 2.0672 | 2.8520 | 3.6742 | 3.2715 | 2.5528 | 2.4530 | 2.4070 | 2.9844 | H7 | 2.1322 | 3.4554 | 1.1058 | 3.9640 | 2.4530 | 3.6742 | 1.7944 | 1.7951 | 5.0320 | 3.7673 | 4.0584 | H8 | 2.2328 | 2.8982 | 1.1086 | 2.6866 | 2.4070 | 3.2715 | 1.7944 | 1.7993 | 3.7673 | 2.2856 | 2.6841 | H9 | 2.1560 | 2.7783 | 1.1058 | 3.1470 | 2.9844 | 2.5528 | 1.7951 | 1.7993 | 4.0584 | 2.6841 | 3.6938 | H10 | 3.4554 | 2.1322 | 3.9640 | 1.1058 | 3.6742 | 2.4530 | 5.0320 | 3.7673 | 4.0584 | 1.7944 | 1.7951 | H11 | 2.8982 | 2.2328 | 2.6866 | 1.1086 | 3.2715 | 2.4070 | 3.7673 | 2.2856 | 2.6841 | 1.7944 | 1.7993 | H12 | 2.7783 | 2.1560 | 3.1470 | 1.1058 | 2.5528 | 2.9844 | 4.0584 | 2.6841 | 3.6938 | 1.7951 | 1.7993 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 113.787 | N1 | N2 | H6 | 102.309 | |
| N1 | C3 | H7 | 107.185 | N1 | C3 | H8 | 114.999 | |
| N1 | C3 | H9 | 109.002 | N2 | N1 | C3 | 113.787 | |
| N2 | N1 | H5 | 102.309 | N2 | C4 | H10 | 107.185 | |
| N2 | C4 | H11 | 114.999 | N2 | C4 | H12 | 109.002 | |
| C3 | N1 | H5 | 104.570 | C4 | N2 | H6 | 104.570 | |
| H7 | C3 | H8 | 108.264 | H7 | C3 | H9 | 108.526 | |
| H8 | C3 | H9 | 108.694 | H10 | C4 | H11 | 108.264 | |
| H10 | C4 | H12 | 108.526 | H11 | C4 | H12 | 108.694 |