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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.587333 |
| Energy at 298.15K | -189.597647 |
| Nuclear repulsion energy | 134.668181 |
| 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 | 3539 | 3395 | 0.33 | |||
| 2 | A | 3107 | 2981 | 3.09 | |||
| 3 | A | 3062 | 2938 | 8.25 | |||
| 4 | A | 2982 | 2862 | 100.50 | |||
| 5 | A | 1589 | 1525 | 2.62 | |||
| 6 | A | 1572 | 1508 | 0.69 | |||
| 7 | A | 1545 | 1482 | 0.02 | |||
| 8 | A | 1500 | 1439 | 0.00 | |||
| 9 | A | 1281 | 1229 | 19.06 | |||
| 10 | A | 1172 | 1125 | 1.15 | |||
| 11 | A | 1141 | 1095 | 0.20 | |||
| 12 | A | 948 | 910 | 43.85 | |||
| 13 | A | 684 | 656 | 182.67 | |||
| 14 | A | 351 | 337 | 11.43 | |||
| 15 | A | 290 | 278 | 1.52 | |||
| 16 | A | 180 | 173 | 0.05 | |||
| 17 | B | 3554 | 3410 | 0.34 | |||
| 18 | B | 3107 | 2981 | 55.38 | |||
| 19 | B | 3062 | 2938 | 76.45 | |||
| 20 | B | 2968 | 2848 | 8.57 | |||
| 21 | B | 1571 | 1507 | 10.65 | |||
| 22 | B | 1537 | 1475 | 13.42 | |||
| 23 | B | 1516 | 1455 | 0.09 | |||
| 24 | B | 1490 | 1429 | 0.82 | |||
| 25 | B | 1194 | 1145 | 5.22 | |||
| 26 | B | 1161 | 1114 | 24.57 | |||
| 27 | B | 1021 | 980 | 0.87 | |||
| 28 | B | 718 | 689 | 48.78 | |||
| 29 | B | 511 | 491 | 5.52 | |||
| 30 | B | 218 | 210 | 1.77 |
| A | B | C |
|---|---|---|
| 0.48878 | 0.17735 | 0.14653 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.162 | 0.702 | -0.680 |
| N2 | 0.162 | -0.702 | -0.680 |
| C3 | 0.162 | 1.483 | 0.538 |
| C4 | -0.162 | -1.483 | 0.538 |
| H5 | -1.128 | 0.814 | -0.980 |
| H6 | 1.128 | -0.814 | -0.980 |
| H7 | -0.122 | 2.529 | 0.348 |
| H8 | -0.343 | 1.144 | 1.464 |
| H9 | 1.251 | 1.447 | 0.704 |
| H10 | 0.122 | -2.529 | 0.348 |
| H11 | 0.343 | -1.144 | 1.464 |
| H12 | -1.251 | -1.447 | 0.704 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4416 | 1.4827 | 2.5019 | 1.0178 | 2.0140 | 2.0971 | 2.1963 | 2.1133 | 3.4033 | 2.8739 | 2.7784 | N2 | 1.4416 | 2.5019 | 1.4827 | 2.0140 | 1.0178 | 3.4033 | 2.8739 | 2.7784 | 2.0971 | 2.1963 | 2.1133 | C3 | 1.4827 | 2.5019 | 2.9840 | 2.1018 | 2.9184 | 1.1007 | 1.1081 | 1.1015 | 4.0172 | 2.7911 | 3.2573 | C4 | 2.5019 | 1.4827 | 2.9840 | 2.9184 | 2.1018 | 4.0172 | 2.7911 | 3.2573 | 1.1007 | 1.1081 | 1.1015 | H5 | 1.0178 | 2.0140 | 2.1018 | 2.9184 | 2.7830 | 2.3913 | 2.5880 | 2.9825 | 3.8094 | 3.4603 | 2.8224 | H6 | 2.0140 | 1.0178 | 2.9184 | 2.1018 | 2.7830 | 3.8094 | 3.4603 | 2.8224 | 2.3913 | 2.5880 | 2.9825 | H7 | 2.0971 | 3.4033 | 1.1007 | 4.0172 | 2.3913 | 3.8094 | 1.7924 | 1.7841 | 5.0647 | 3.8668 | 4.1486 | H8 | 2.1963 | 2.8739 | 1.1081 | 2.7911 | 2.5880 | 3.4603 | 1.7924 | 1.7918 | 3.8668 | 2.3883 | 2.8483 | H9 | 2.1133 | 2.7784 | 1.1015 | 3.2573 | 2.9825 | 2.8224 | 1.7841 | 1.7918 | 4.1486 | 2.8483 | 3.8252 | H10 | 3.4033 | 2.0971 | 4.0172 | 1.1007 | 3.8094 | 2.3913 | 5.0647 | 3.8668 | 4.1486 | 1.7924 | 1.7841 | H11 | 2.8739 | 2.1963 | 2.7911 | 1.1081 | 3.4603 | 2.5880 | 3.8668 | 2.3883 | 2.8483 | 1.7924 | 1.7918 | H12 | 2.7784 | 2.1133 | 3.2573 | 1.1015 | 2.8224 | 2.9825 | 4.1486 | 2.8483 | 3.8252 | 1.7841 | 1.7918 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.634 | N1 | N2 | H6 | 108.728 | |
| N1 | C3 | H7 | 107.614 | N1 | C3 | H8 | 115.159 | |
| N1 | C3 | H9 | 108.823 | N2 | N1 | C3 | 117.634 | |
| N2 | N1 | H5 | 108.728 | N2 | C4 | H10 | 107.614 | |
| N2 | C4 | H11 | 115.159 | N2 | C4 | H12 | 108.823 | |
| C3 | N1 | H5 | 113.079 | C4 | N2 | H6 | 113.079 | |
| H7 | C3 | H8 | 108.475 | H7 | C3 | H9 | 108.213 | |
| H8 | C3 | H9 | 108.364 | H10 | C4 | H11 | 108.475 | |
| H10 | C4 | H12 | 108.213 | H11 | C4 | H12 | 108.364 |