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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 | -189.940929 |
| Energy at 298.15K | -189.951411 |
| Nuclear repulsion energy | 136.807659 |
| 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 | 3611 | 3402 | 0.74 | |||
| 2 | A | 3198 | 3014 | 2.40 | |||
| 3 | A | 3158 | 2975 | 12.45 | |||
| 4 | A | 3082 | 2904 | 99.62 | |||
| 5 | A | 1584 | 1493 | 2.57 | |||
| 6 | A | 1571 | 1481 | 0.23 | |||
| 7 | A | 1544 | 1455 | 0.16 | |||
| 8 | A | 1498 | 1411 | 0.17 | |||
| 9 | A | 1299 | 1224 | 13.12 | |||
| 10 | A | 1195 | 1126 | 0.15 | |||
| 11 | A | 1169 | 1102 | 0.80 | |||
| 12 | A | 958 | 903 | 23.76 | |||
| 13 | A | 776 | 731 | 146.20 | |||
| 14 | A | 346 | 326 | 9.06 | |||
| 15 | A | 321 | 302 | 0.02 | |||
| 16 | A | 194 | 183 | 0.57 | |||
| 17 | B | 3626 | 3417 | 2.71 | |||
| 18 | B | 3198 | 3014 | 53.19 | |||
| 19 | B | 3156 | 2974 | 64.20 | |||
| 20 | B | 3070 | 2893 | 8.26 | |||
| 21 | B | 1567 | 1477 | 12.89 | |||
| 22 | B | 1540 | 1451 | 12.96 | |||
| 23 | B | 1499 | 1412 | 1.96 | |||
| 24 | B | 1482 | 1397 | 0.09 | |||
| 25 | B | 1208 | 1138 | 2.70 | |||
| 26 | B | 1168 | 1100 | 22.12 | |||
| 27 | B | 1055 | 994 | 0.04 | |||
| 28 | B | 799 | 753 | 35.51 | |||
| 29 | B | 522 | 491 | 2.25 | |||
| 30 | B | 232 | 218 | 1.05 |
| A | B | C |
|---|---|---|
| 0.49240 | 0.18716 | 0.15310 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.154 | 0.696 | -0.688 |
| N2 | 0.154 | -0.696 | -0.688 |
| C3 | 0.154 | 1.436 | 0.536 |
| C4 | -0.154 | -1.436 | 0.536 |
| H5 | -1.137 | 0.778 | -0.918 |
| H6 | 1.137 | -0.778 | -0.918 |
| H7 | -0.099 | 2.481 | 0.362 |
| H8 | -0.376 | 1.095 | 1.432 |
| H9 | 1.227 | 1.375 | 0.725 |
| H10 | 0.099 | -2.481 | 0.362 |
| H11 | 0.376 | -1.095 | 1.432 |
| H12 | -1.227 | -1.375 | 0.725 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4260 | 1.4630 | 2.4580 | 1.0128 | 1.9736 | 2.0713 | 2.1683 | 2.0895 | 3.3555 | 2.8255 | 2.7267 | N2 | 1.4260 | 2.4580 | 1.4630 | 1.9736 | 1.0128 | 3.3555 | 2.8255 | 2.7267 | 2.0713 | 2.1683 | 2.0895 | C3 | 1.4630 | 2.4580 | 2.8877 | 2.0533 | 2.8252 | 1.0899 | 1.0954 | 1.0911 | 3.9208 | 2.6938 | 3.1372 | C4 | 2.4580 | 1.4630 | 2.8877 | 2.8252 | 2.0533 | 3.9208 | 2.6938 | 3.1372 | 1.0899 | 1.0954 | 1.0911 | H5 | 1.0128 | 1.9736 | 2.0533 | 2.8252 | 2.7561 | 2.3696 | 2.4905 | 2.9407 | 3.7135 | 3.3652 | 2.7099 | H6 | 1.9736 | 1.0128 | 2.8252 | 2.0533 | 2.7561 | 3.7135 | 3.3652 | 2.7099 | 2.3696 | 2.4905 | 2.9407 | H7 | 2.0713 | 3.3555 | 1.0899 | 3.9208 | 2.3696 | 3.7135 | 1.7726 | 1.7653 | 4.9660 | 3.7632 | 4.0336 | H8 | 2.1683 | 2.8255 | 1.0954 | 2.6938 | 2.4905 | 3.3652 | 1.7726 | 1.7747 | 3.7632 | 2.3163 | 2.7063 | H9 | 2.0895 | 2.7267 | 1.0911 | 3.1372 | 2.9407 | 2.7099 | 1.7653 | 1.7747 | 4.0336 | 2.7063 | 3.6856 | H10 | 3.3555 | 2.0713 | 3.9208 | 1.0899 | 3.7135 | 2.3696 | 4.9660 | 3.7632 | 4.0336 | 1.7726 | 1.7653 | H11 | 2.8255 | 2.1683 | 2.6938 | 1.0954 | 3.3652 | 2.4905 | 3.7632 | 2.3163 | 2.7063 | 1.7726 | 1.7747 | H12 | 2.7267 | 2.0895 | 3.1372 | 1.0911 | 2.7099 | 2.9407 | 4.0336 | 2.7063 | 3.6856 | 1.7653 | 1.7747 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.598 | N1 | N2 | H6 | 106.820 | |
| N1 | C3 | H7 | 107.564 | N1 | C3 | H8 | 115.133 | |
| N1 | C3 | H9 | 108.924 | N2 | N1 | C3 | 116.598 | |
| N2 | N1 | H5 | 106.820 | N2 | C4 | H10 | 107.564 | |
| N2 | C4 | H11 | 115.133 | N2 | C4 | H12 | 108.924 | |
| C3 | N1 | H5 | 110.752 | C4 | N2 | H6 | 110.752 | |
| H7 | C3 | H8 | 108.418 | H7 | C3 | H9 | 108.079 | |
| H8 | C3 | H9 | 108.519 | H10 | C4 | H11 | 108.418 | |
| H10 | C4 | H12 | 108.079 | H11 | C4 | H12 | 108.519 |