| |
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 | -188.977389 |
| Energy at 298.15K | |
| HF Energy | -188.162307 |
| Nuclear repulsion energy | 117.323478 |
| 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 | 3617 | 3570 | ||||
| 2 | A | 3521 | 3475 | ||||
| 3 | A | 3153 | 3111 | ||||
| 4 | A | 1744 | 1721 | ||||
| 5 | A | 1646 | 1624 | ||||
| 6 | A | 1331 | 1313 | ||||
| 7 | A | 1282 | 1265 | ||||
| 8 | A | 1032 | 1019 | ||||
| 9 | A | 927 | 914 | ||||
| 10 | A | 809 | 799 | ||||
| 11 | A | 547 | 540 | ||||
| 12 | A | 309 | 305 | ||||
| 13 | A | 237 | 233 | ||||
| 14 | B | 3617 | 3569 | ||||
| 15 | B | 3520 | 3474 | ||||
| 16 | B | 3155 | 3113 | ||||
| 17 | B | 1654 | 1633 | ||||
| 18 | B | 1390 | 1372 | ||||
| 19 | B | 1172 | 1157 | ||||
| 20 | B | 1125 | 1110 | ||||
| 21 | B | 806 | 796 | ||||
| 22 | B | 746 | 736 | ||||
| 23 | B | 330 | 326 | ||||
| 24 | B | 241 | 237 |
| A | B | C |
|---|---|---|
| 1.42734 | 0.13214 | 0.12276 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.591 | 0.032 |
| C2 | -0.317 | -0.591 | 0.032 |
| N3 | -0.317 | 1.854 | -0.109 |
| N4 | 0.317 | -1.854 | -0.109 |
| H5 | 1.403 | 0.633 | 0.032 |
| H6 | -1.403 | -0.633 | 0.032 |
| H7 | -1.325 | 1.781 | -0.046 |
| H8 | 1.325 | -1.781 | -0.046 |
| H9 | 0.003 | 2.518 | 0.585 |
| H10 | -0.003 | -2.518 | 0.585 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3408 | 1.4200 | 2.4486 | 1.0872 | 2.1108 | 2.0295 | 2.5784 | 2.0295 | 3.1741 | C2 | 1.3408 | 2.4486 | 1.4200 | 2.1108 | 1.0872 | 2.5784 | 2.0295 | 3.1741 | 2.0295 | N3 | 1.4200 | 2.4486 | 3.7611 | 2.1140 | 2.7171 | 1.0133 | 3.9887 | 1.0130 | 4.4379 | N4 | 2.4486 | 1.4200 | 3.7611 | 2.7171 | 2.1140 | 3.9887 | 1.0133 | 4.4379 | 1.0130 | H5 | 1.0872 | 2.1108 | 2.1140 | 2.7171 | 3.0786 | 2.9613 | 2.4161 | 2.4125 | 3.4949 | H6 | 2.1108 | 1.0872 | 2.7171 | 2.1140 | 3.0786 | 2.4161 | 2.9613 | 3.4949 | 2.4125 | H7 | 2.0295 | 2.5784 | 1.0133 | 3.9887 | 2.9613 | 2.4161 | 4.4398 | 1.6454 | 4.5418 | H8 | 2.5784 | 2.0295 | 3.9887 | 1.0133 | 2.4161 | 2.9613 | 4.4398 | 4.5418 | 1.6454 | H9 | 2.0295 | 3.1741 | 1.0130 | 4.4379 | 2.4125 | 3.4949 | 1.6454 | 4.5418 | 5.0368 | H10 | 3.1741 | 2.0295 | 4.4379 | 1.0130 | 3.4949 | 2.4125 | 4.5418 | 1.6454 | 5.0368 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.954 | C1 | C2 | H6 | 120.413 | |
| C1 | N3 | H7 | 111.959 | C1 | N3 | H9 | 111.977 | |
| C2 | C1 | N3 | 124.954 | C2 | C1 | H5 | 120.413 | |
| C2 | N4 | H8 | 111.959 | C2 | N4 | H10 | 111.977 | |
| N3 | C1 | H5 | 114.300 | N4 | C2 | H6 | 114.300 | |
| H7 | N3 | H9 | 108.595 | H8 | N4 | H10 | 108.595 |