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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 | -189.884974 |
| Energy at 298.15K | -189.895466 |
| Nuclear repulsion energy | 137.013726 |
| 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 | 3596 | 3368 | 0.14 | |||
| 2 | A | 3225 | 3020 | 2.19 | |||
| 3 | A | 3182 | 2980 | 16.91 | |||
| 4 | A | 3096 | 2899 | 83.18 | |||
| 5 | A | 1583 | 1483 | 2.32 | |||
| 6 | A | 1567 | 1468 | 0.36 | |||
| 7 | A | 1550 | 1452 | 0.09 | |||
| 8 | A | 1497 | 1402 | 0.06 | |||
| 9 | A | 1296 | 1213 | 16.22 | |||
| 10 | A | 1185 | 1110 | 0.50 | |||
| 11 | A | 1166 | 1092 | 0.68 | |||
| 12 | A | 964 | 903 | 27.09 | |||
| 13 | A | 765 | 716 | 138.61 | |||
| 14 | A | 347 | 325 | 8.75 | |||
| 15 | A | 336 | 314 | 0.32 | |||
| 16 | A | 189 | 177 | 0.99 | |||
| 17 | B | 3613 | 3384 | 1.28 | |||
| 18 | B | 3225 | 3020 | 45.89 | |||
| 19 | B | 3180 | 2978 | 62.01 | |||
| 20 | B | 3082 | 2887 | 7.12 | |||
| 21 | B | 1576 | 1476 | 9.82 | |||
| 22 | B | 1543 | 1445 | 12.38 | |||
| 23 | B | 1488 | 1393 | 1.29 | |||
| 24 | B | 1472 | 1379 | 0.05 | |||
| 25 | B | 1205 | 1128 | 2.01 | |||
| 26 | B | 1167 | 1093 | 24.46 | |||
| 27 | B | 1051 | 985 | 0.18 | |||
| 28 | B | 816 | 765 | 37.07 | |||
| 29 | B | 517 | 484 | 2.34 | |||
| 30 | B | 238 | 223 | 0.99 |
| A | B | C |
|---|---|---|
| 0.49290 | 0.18798 | 0.15416 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.160 | 0.696 | -0.690 |
| N2 | 0.160 | -0.696 | -0.690 |
| C3 | 0.160 | 1.430 | 0.532 |
| C4 | -0.160 | -1.430 | 0.532 |
| H5 | -1.155 | 0.754 | -0.877 |
| H6 | 1.155 | -0.754 | -0.877 |
| H7 | -0.115 | 2.472 | 0.374 |
| H8 | -0.340 | 1.077 | 1.441 |
| H9 | 1.237 | 1.386 | 0.696 |
| H10 | 0.115 | -2.472 | 0.374 |
| H11 | 0.340 | -1.077 | 1.441 |
| H12 | -1.237 | -1.386 | 0.696 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4285 | 1.4608 | 2.4521 | 1.0142 | 1.9669 | 2.0703 | 2.1716 | 2.0854 | 3.3529 | 2.8166 | 2.7236 | N2 | 1.4285 | 2.4521 | 1.4608 | 1.9669 | 1.0142 | 3.3529 | 2.8166 | 2.7236 | 2.0703 | 2.1716 | 2.0854 | C3 | 1.4608 | 2.4521 | 2.8776 | 2.0423 | 2.7833 | 1.0889 | 1.0949 | 1.0901 | 3.9049 | 2.6729 | 3.1480 | C4 | 2.4521 | 1.4608 | 2.8776 | 2.7833 | 2.0423 | 3.9049 | 2.6729 | 3.1480 | 1.0889 | 1.0949 | 1.0901 | H5 | 1.0142 | 1.9669 | 2.0423 | 2.7833 | 2.7594 | 2.3654 | 2.4778 | 2.9318 | 3.6859 | 3.3106 | 2.6581 | H6 | 1.9669 | 1.0142 | 2.7833 | 2.0423 | 2.7594 | 3.6859 | 3.3106 | 2.6581 | 2.3654 | 2.4778 | 2.9318 | H7 | 2.0703 | 3.3529 | 1.0889 | 3.9049 | 2.3654 | 3.6859 | 1.7695 | 1.7632 | 4.9485 | 3.7336 | 4.0307 | H8 | 2.1716 | 2.8166 | 1.0949 | 2.6729 | 2.4778 | 3.3106 | 1.7695 | 1.7703 | 3.7336 | 2.2594 | 2.7258 | H9 | 2.0854 | 2.7236 | 1.0901 | 3.1480 | 2.9318 | 2.6581 | 1.7632 | 1.7703 | 4.0307 | 2.7258 | 3.7159 | H10 | 3.3529 | 2.0703 | 3.9049 | 1.0889 | 3.6859 | 2.3654 | 4.9485 | 3.7336 | 4.0307 | 1.7695 | 1.7632 | H11 | 2.8166 | 2.1716 | 2.6729 | 1.0949 | 3.3106 | 2.4778 | 3.7336 | 2.2594 | 2.7258 | 1.7695 | 1.7703 | H12 | 2.7236 | 2.0854 | 3.1480 | 1.0901 | 2.6581 | 2.9318 | 4.0307 | 2.7258 | 3.7159 | 1.7632 | 1.7703 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.132 | N1 | N2 | H6 | 106.016 | |
| N1 | C3 | H7 | 107.683 | N1 | C3 | H8 | 115.618 | |
| N1 | C3 | H9 | 108.807 | N2 | N1 | C3 | 116.132 | |
| N2 | N1 | H5 | 106.016 | N2 | C4 | H10 | 107.683 | |
| N2 | C4 | H11 | 115.618 | N2 | C4 | H12 | 108.807 | |
| C3 | N1 | H5 | 109.894 | C4 | N2 | H6 | 109.894 | |
| H7 | C3 | H8 | 108.241 | H7 | C3 | H9 | 108.029 | |
| H8 | C3 | H9 | 108.235 | H10 | C4 | H11 | 108.241 | |
| H10 | C4 | H12 | 108.029 | H11 | C4 | H12 | 108.235 |