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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 | -189.966439 |
| Energy at 298.15K | -189.976960 |
| Nuclear repulsion energy | 137.175922 |
| 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 | 3580 | 3391 | 0.01 | |||
| 2 | A | 3175 | 3007 | 2.36 | |||
| 3 | A | 3132 | 2966 | 14.32 | |||
| 4 | A | 3049 | 2888 | 92.79 | |||
| 5 | A | 1596 | 1512 | 1.17 | |||
| 6 | A | 1564 | 1481 | 1.27 | |||
| 7 | A | 1531 | 1450 | 0.18 | |||
| 8 | A | 1486 | 1407 | 0.59 | |||
| 9 | A | 1302 | 1234 | 17.24 | |||
| 10 | A | 1181 | 1119 | 0.29 | |||
| 11 | A | 1159 | 1098 | 0.36 | |||
| 12 | A | 962 | 911 | 27.64 | |||
| 13 | A | 776 | 735 | 150.29 | |||
| 14 | A | 349 | 330 | 9.19 | |||
| 15 | A | 338 | 320 | 0.63 | |||
| 16 | A | 202 | 191 | 0.89 | |||
| 17 | B | 3597 | 3406 | 0.86 | |||
| 18 | B | 3175 | 3007 | 48.85 | |||
| 19 | B | 3131 | 2965 | 62.84 | |||
| 20 | B | 3034 | 2874 | 9.39 | |||
| 21 | B | 1559 | 1476 | 14.47 | |||
| 22 | B | 1528 | 1447 | 18.84 | |||
| 23 | B | 1498 | 1419 | 0.05 | |||
| 24 | B | 1473 | 1395 | 2.28 | |||
| 25 | B | 1198 | 1135 | 4.14 | |||
| 26 | B | 1167 | 1105 | 21.54 | |||
| 27 | B | 1049 | 993 | 0.19 | |||
| 28 | B | 812 | 769 | 39.53 | |||
| 29 | B | 519 | 491 | 2.51 | |||
| 30 | B | 237 | 224 | 1.16 |
| A | B | C |
|---|---|---|
| 0.49163 | 0.18944 | 0.15470 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.156 | 0.693 | -0.690 |
| N2 | 0.156 | -0.693 | -0.690 |
| C3 | 0.156 | 1.424 | 0.535 |
| C4 | -0.156 | -1.424 | 0.535 |
| H5 | -1.143 | 0.768 | -0.901 |
| H6 | 1.143 | -0.768 | -0.901 |
| H7 | -0.092 | 2.474 | 0.366 |
| H8 | -0.373 | 1.084 | 1.435 |
| H9 | 1.230 | 1.359 | 0.722 |
| H10 | 0.092 | -2.474 | 0.366 |
| H11 | 0.373 | -1.084 | 1.435 |
| H12 | -1.230 | -1.359 | 0.722 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4205 | 1.4601 | 2.4458 | 1.0120 | 1.9663 | 2.0721 | 2.1717 | 2.0883 | 3.3479 | 2.8202 | 2.7133 | N2 | 1.4205 | 2.4458 | 1.4601 | 1.9663 | 1.0120 | 3.3479 | 2.8202 | 2.7133 | 2.0721 | 2.1717 | 2.0883 | C3 | 1.4601 | 2.4458 | 2.8651 | 2.0439 | 2.8003 | 1.0919 | 1.0980 | 1.0927 | 3.9024 | 2.6737 | 3.1152 | C4 | 2.4458 | 1.4601 | 2.8651 | 2.8003 | 2.0439 | 3.9024 | 2.6737 | 3.1152 | 1.0919 | 1.0980 | 1.0927 | H5 | 1.0120 | 1.9663 | 2.0439 | 2.8003 | 2.7542 | 2.3710 | 2.4797 | 2.9354 | 3.6938 | 3.3444 | 2.6777 | H6 | 1.9663 | 1.0120 | 2.8003 | 2.0439 | 2.7542 | 3.6938 | 3.3444 | 2.6777 | 2.3710 | 2.4797 | 2.9354 | H7 | 2.0721 | 3.3479 | 1.0919 | 3.9024 | 2.3710 | 3.6938 | 1.7757 | 1.7654 | 4.9518 | 3.7442 | 4.0150 | H8 | 2.1717 | 2.8202 | 1.0980 | 2.6737 | 2.4797 | 3.3444 | 1.7757 | 1.7759 | 3.7442 | 2.2929 | 2.6859 | H9 | 2.0883 | 2.7133 | 1.0927 | 3.1152 | 2.9354 | 2.6777 | 1.7654 | 1.7759 | 4.0150 | 2.6859 | 3.6671 | H10 | 3.3479 | 2.0721 | 3.9024 | 1.0919 | 3.6938 | 2.3710 | 4.9518 | 3.7442 | 4.0150 | 1.7757 | 1.7654 | H11 | 2.8202 | 2.1717 | 2.6737 | 1.0980 | 3.3444 | 2.4797 | 3.7442 | 2.2929 | 2.6859 | 1.7757 | 1.7759 | H12 | 2.7133 | 2.0883 | 3.1152 | 1.0927 | 2.6777 | 2.9354 | 4.0150 | 2.6859 | 3.6671 | 1.7654 | 1.7759 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.211 | N1 | N2 | H6 | 106.657 | |
| N1 | C3 | H7 | 107.696 | N1 | C3 | H8 | 115.469 | |
| N1 | C3 | H9 | 108.926 | N2 | N1 | C3 | 116.211 | |
| N2 | N1 | H5 | 106.657 | N2 | C4 | H10 | 107.696 | |
| N2 | C4 | H11 | 115.469 | N2 | C4 | H12 | 108.926 | |
| C3 | N1 | H5 | 110.215 | C4 | N2 | H6 | 110.215 | |
| H7 | C3 | H8 | 108.362 | H7 | C3 | H9 | 107.825 | |
| H8 | C3 | H9 | 108.323 | H10 | C4 | H11 | 108.362 | |
| H10 | C4 | H12 | 107.825 | H11 | C4 | H12 | 108.323 |