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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 | -189.916524 |
| Energy at 298.15K | -189.926997 |
| Nuclear repulsion energy | 136.995038 |
| 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 | 3602 | 3383 | 1.35 | |||
| 2 | A | 3222 | 3026 | 1.86 | |||
| 3 | A | 3178 | 2985 | 14.05 | |||
| 4 | A | 3091 | 2903 | 100.91 | |||
| 5 | A | 1573 | 1477 | 2.32 | |||
| 6 | A | 1561 | 1466 | 0.62 | |||
| 7 | A | 1539 | 1446 | 0.08 | |||
| 8 | A | 1488 | 1398 | 0.06 | |||
| 9 | A | 1286 | 1208 | 11.42 | |||
| 10 | A | 1182 | 1110 | 0.77 | |||
| 11 | A | 1165 | 1094 | 0.82 | |||
| 12 | A | 955 | 897 | 24.33 | |||
| 13 | A | 762 | 716 | 152.26 | |||
| 14 | A | 346 | 325 | 9.41 | |||
| 15 | A | 324 | 304 | 0.00 | |||
| 16 | A | 196 | 184 | 0.46 | |||
| 17 | B | 3619 | 3399 | 4.69 | |||
| 18 | B | 3222 | 3026 | 43.31 | |||
| 19 | B | 3177 | 2983 | 54.36 | |||
| 20 | B | 3079 | 2892 | 9.51 | |||
| 21 | B | 1565 | 1470 | 14.07 | |||
| 22 | B | 1535 | 1442 | 14.95 | |||
| 23 | B | 1484 | 1394 | 1.59 | |||
| 24 | B | 1470 | 1380 | 0.25 | |||
| 25 | B | 1200 | 1127 | 3.12 | |||
| 26 | B | 1163 | 1093 | 20.31 | |||
| 27 | B | 1049 | 985 | 0.08 | |||
| 28 | B | 789 | 741 | 37.88 | |||
| 29 | B | 517 | 485 | 2.29 | |||
| 30 | B | 234 | 220 | 1.14 |
| A | B | C |
|---|---|---|
| 0.49322 | 0.18789 | 0.15364 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.154 | 0.696 | -0.687 |
| N2 | 0.154 | -0.696 | -0.687 |
| C3 | 0.154 | 1.432 | 0.536 |
| C4 | -0.154 | -1.432 | 0.536 |
| H5 | -1.138 | 0.777 | -0.919 |
| H6 | 1.138 | -0.777 | -0.919 |
| H7 | -0.106 | 2.475 | 0.365 |
| H8 | -0.369 | 1.087 | 1.432 |
| H9 | 1.227 | 1.377 | 0.718 |
| H10 | 0.106 | -2.475 | 0.365 |
| H11 | 0.369 | -1.087 | 1.432 |
| H12 | -1.227 | -1.377 | 0.718 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4253 | 1.4604 | 2.4542 | 1.0134 | 1.9725 | 2.0672 | 2.1661 | 2.0844 | 3.3505 | 2.8188 | 2.7237 | N2 | 1.4253 | 2.4542 | 1.4604 | 1.9725 | 1.0134 | 3.3505 | 2.8188 | 2.7237 | 2.0672 | 2.1661 | 2.0844 | C3 | 1.4604 | 2.4542 | 2.8808 | 2.0532 | 2.8218 | 1.0882 | 1.0940 | 1.0892 | 3.9108 | 2.6828 | 3.1353 | C4 | 2.4542 | 1.4604 | 2.8808 | 2.8218 | 2.0532 | 3.9108 | 2.6828 | 3.1353 | 1.0882 | 1.0940 | 1.0892 | H5 | 1.0134 | 1.9725 | 2.0532 | 2.8218 | 2.7547 | 2.3654 | 2.4936 | 2.9377 | 3.7104 | 3.3577 | 2.7064 | H6 | 1.9725 | 1.0134 | 2.8218 | 2.0532 | 2.7547 | 3.7104 | 3.3577 | 2.7064 | 2.3654 | 2.4936 | 2.9377 | H7 | 2.0672 | 3.3505 | 1.0882 | 3.9108 | 2.3654 | 3.7104 | 1.7703 | 1.7628 | 4.9539 | 3.7488 | 4.0266 | H8 | 2.1661 | 2.8188 | 1.0940 | 2.6828 | 2.4936 | 3.3577 | 1.7703 | 1.7724 | 3.7488 | 2.2963 | 2.7052 | H9 | 2.0844 | 2.7237 | 1.0892 | 3.1353 | 2.9377 | 2.7064 | 1.7628 | 1.7724 | 4.0266 | 2.7052 | 3.6881 | H10 | 3.3505 | 2.0672 | 3.9108 | 1.0882 | 3.7104 | 2.3654 | 4.9539 | 3.7488 | 4.0266 | 1.7703 | 1.7628 | H11 | 2.8188 | 2.1661 | 2.6828 | 1.0940 | 3.3577 | 2.4936 | 3.7488 | 2.2963 | 2.7052 | 1.7703 | 1.7724 | H12 | 2.7237 | 2.0844 | 3.1353 | 1.0892 | 2.7064 | 2.9377 | 4.0266 | 2.7052 | 3.6881 | 1.7628 | 1.7724 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.516 | N1 | N2 | H6 | 106.742 | |
| N1 | C3 | H7 | 107.507 | N1 | C3 | H8 | 115.230 | |
| N1 | C3 | H9 | 108.804 | N2 | N1 | C3 | 116.516 | |
| N2 | N1 | H5 | 106.742 | N2 | C4 | H10 | 107.507 | |
| N2 | C4 | H11 | 115.230 | N2 | C4 | H12 | 108.804 | |
| C3 | N1 | H5 | 110.897 | C4 | N2 | H6 | 110.897 | |
| H7 | C3 | H8 | 108.434 | H7 | C3 | H9 | 108.113 | |
| H8 | C3 | H9 | 108.547 | H10 | C4 | H11 | 108.434 | |
| H10 | C4 | H12 | 108.113 | H11 | C4 | H12 | 108.547 |