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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 | -189.863551 |
| Energy at 298.15K | -189.874025 |
| Nuclear repulsion energy | 136.505515 |
| 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 | 3516 | 3320 | 0.70 | |||
| 2 | A | 3150 | 2975 | 2.37 | |||
| 3 | A | 3111 | 2938 | 12.41 | |||
| 4 | A | 3041 | 2872 | 85.62 | |||
| 5 | A | 1589 | 1500 | 1.55 | |||
| 6 | A | 1570 | 1482 | 0.84 | |||
| 7 | A | 1541 | 1455 | 0.01 | |||
| 8 | A | 1496 | 1412 | 0.01 | |||
| 9 | A | 1302 | 1230 | 19.23 | |||
| 10 | A | 1187 | 1121 | 0.19 | |||
| 11 | A | 1162 | 1097 | 0.35 | |||
| 12 | A | 964 | 910 | 31.28 | |||
| 13 | A | 775 | 732 | 134.56 | |||
| 14 | A | 347 | 327 | 8.54 | |||
| 15 | A | 332 | 313 | 0.71 | |||
| 16 | A | 188 | 177 | 1.12 | |||
| 17 | B | 3533 | 3336 | 0.83 | |||
| 18 | B | 3150 | 2975 | 52.72 | |||
| 19 | B | 3110 | 2937 | 68.27 | |||
| 20 | B | 3027 | 2858 | 6.70 | |||
| 21 | B | 1564 | 1477 | 10.88 | |||
| 22 | B | 1536 | 1451 | 13.30 | |||
| 23 | B | 1495 | 1412 | 0.70 | |||
| 24 | B | 1480 | 1397 | 0.41 | |||
| 25 | B | 1203 | 1136 | 2.36 | |||
| 26 | B | 1167 | 1102 | 26.82 | |||
| 27 | B | 1050 | 991 | 0.11 | |||
| 28 | B | 828 | 782 | 35.96 | |||
| 29 | B | 519 | 490 | 2.27 | |||
| 30 | B | 236 | 222 | 1.05 |
| A | B | C |
|---|---|---|
| 0.48950 | 0.18678 | 0.15304 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.158 | 0.698 | -0.692 |
| N2 | 0.158 | -0.698 | -0.692 |
| C3 | 0.158 | 1.435 | 0.535 |
| C4 | -0.158 | -1.435 | 0.535 |
| H5 | -1.156 | 0.760 | -0.887 |
| H6 | 1.156 | -0.760 | -0.887 |
| H7 | -0.106 | 2.485 | 0.368 |
| H8 | -0.359 | 1.088 | 1.443 |
| H9 | 1.239 | 1.382 | 0.711 |
| H10 | 0.106 | -2.485 | 0.368 |
| H11 | 0.359 | -1.088 | 1.443 |
| H12 | -1.239 | -1.382 | 0.711 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4313 | 1.4650 | 2.4601 | 1.0192 | 1.9729 | 2.0783 | 2.1799 | 2.0949 | 3.3653 | 2.8312 | 2.7319 | N2 | 1.4313 | 2.4601 | 1.4650 | 1.9729 | 1.0192 | 3.3653 | 2.8312 | 2.7319 | 2.0783 | 2.1799 | 2.0949 | C3 | 1.4650 | 2.4601 | 2.8865 | 2.0500 | 2.7993 | 1.0960 | 1.1018 | 1.0970 | 3.9237 | 2.6886 | 3.1487 | C4 | 2.4601 | 1.4650 | 2.8865 | 2.7993 | 2.0500 | 3.9237 | 2.6886 | 3.1487 | 1.0960 | 1.1018 | 1.0970 | H5 | 1.0192 | 1.9729 | 2.0500 | 2.7993 | 2.7678 | 2.3774 | 2.4847 | 2.9461 | 3.7017 | 3.3382 | 2.6741 | H6 | 1.9729 | 1.0192 | 2.7993 | 2.0500 | 2.7678 | 3.7017 | 3.3382 | 2.6741 | 2.3774 | 2.4847 | 2.9461 | H7 | 2.0783 | 3.3653 | 1.0960 | 3.9237 | 2.3774 | 3.7017 | 1.7816 | 1.7738 | 4.9749 | 3.7602 | 4.0440 | H8 | 2.1799 | 2.8312 | 1.1018 | 2.6886 | 2.4847 | 3.3382 | 1.7816 | 1.7826 | 3.7602 | 2.2909 | 2.7217 | H9 | 2.0949 | 2.7319 | 1.0970 | 3.1487 | 2.9461 | 2.6741 | 1.7738 | 1.7826 | 4.0440 | 2.7217 | 3.7120 | H10 | 3.3653 | 2.0783 | 3.9237 | 1.0960 | 3.7017 | 2.3774 | 4.9749 | 3.7602 | 4.0440 | 1.7816 | 1.7738 | H11 | 2.8312 | 2.1799 | 2.6886 | 1.1018 | 3.3382 | 2.4847 | 3.7602 | 2.2909 | 2.7217 | 1.7816 | 1.7826 | H12 | 2.7319 | 2.0949 | 3.1487 | 1.0970 | 2.6741 | 2.9461 | 4.0440 | 2.7217 | 3.7120 | 1.7738 | 1.7826 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.286 | N1 | N2 | H6 | 106.015 | |
| N1 | C3 | H7 | 107.615 | N1 | C3 | H8 | 115.539 | |
| N1 | C3 | H9 | 108.850 | N2 | N1 | C3 | 116.286 | |
| N2 | N1 | H5 | 106.015 | N2 | C4 | H10 | 107.615 | |
| N2 | C4 | H11 | 115.539 | N2 | C4 | H12 | 108.850 | |
| C3 | N1 | H5 | 109.917 | C4 | N2 | H6 | 109.917 | |
| H7 | C3 | H8 | 108.317 | H7 | C3 | H9 | 107.958 | |
| H8 | C3 | H9 | 108.330 | H10 | C4 | H11 | 108.317 | |
| H10 | C4 | H12 | 107.958 | H11 | C4 | H12 | 108.330 |