| |
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 | -189.902654 |
| Energy at 298.15K | -189.913153 |
| Nuclear repulsion energy | 137.158772 |
| 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 | 3600 | 3364 | 0.13 | |||
| 2 | A | 3229 | 3017 | 2.18 | |||
| 3 | A | 3185 | 2976 | 16.98 | |||
| 4 | A | 3098 | 2895 | 82.83 | |||
| 5 | A | 1586 | 1482 | 2.33 | |||
| 6 | A | 1570 | 1467 | 0.39 | |||
| 7 | A | 1553 | 1451 | 0.08 | |||
| 8 | A | 1500 | 1402 | 0.05 | |||
| 9 | A | 1297 | 1212 | 16.11 | |||
| 10 | A | 1188 | 1110 | 0.52 | |||
| 11 | A | 1169 | 1092 | 0.63 | |||
| 12 | A | 965 | 902 | 26.66 | |||
| 13 | A | 766 | 716 | 140.37 | |||
| 14 | A | 348 | 325 | 8.86 | |||
| 15 | A | 337 | 315 | 0.32 | |||
| 16 | A | 190 | 177 | 0.97 | |||
| 17 | B | 3617 | 3379 | 1.35 | |||
| 18 | B | 3229 | 3017 | 45.26 | |||
| 19 | B | 3183 | 2975 | 61.45 | |||
| 20 | B | 3085 | 2883 | 7.18 | |||
| 21 | B | 1578 | 1475 | 10.02 | |||
| 22 | B | 1546 | 1444 | 12.57 | |||
| 23 | B | 1490 | 1393 | 1.22 | |||
| 24 | B | 1475 | 1378 | 0.03 | |||
| 25 | B | 1207 | 1128 | 2.06 | |||
| 26 | B | 1169 | 1093 | 24.24 | |||
| 27 | B | 1054 | 985 | 0.19 | |||
| 28 | B | 816 | 762 | 37.34 | |||
| 29 | B | 518 | 484 | 2.37 | |||
| 30 | B | 239 | 223 | 1.01 |
| A | B | C |
|---|---|---|
| 0.49392 | 0.18840 | 0.15447 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.160 | 0.695 | -0.689 |
| N2 | 0.160 | -0.695 | -0.689 |
| C3 | 0.160 | 1.428 | 0.532 |
| C4 | -0.160 | -1.428 | 0.532 |
| H5 | -1.153 | 0.755 | -0.878 |
| H6 | 1.153 | -0.755 | -0.878 |
| H7 | -0.115 | 2.469 | 0.374 |
| H8 | -0.340 | 1.076 | 1.439 |
| H9 | 1.235 | 1.385 | 0.697 |
| H10 | 0.115 | -2.469 | 0.374 |
| H11 | 0.340 | -1.076 | 1.439 |
| H12 | -1.235 | -1.385 | 0.697 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4269 | 1.4591 | 2.4494 | 1.0133 | 1.9656 | 2.0683 | 2.1692 | 2.0834 | 3.3494 | 2.8137 | 2.7210 | N2 | 1.4269 | 2.4494 | 1.4591 | 1.9656 | 1.0133 | 3.3494 | 2.8137 | 2.7210 | 2.0683 | 2.1692 | 2.0834 | C3 | 1.4591 | 2.4494 | 2.8742 | 2.0406 | 2.7826 | 1.0878 | 1.0938 | 1.0890 | 3.9008 | 2.6700 | 3.1440 | C4 | 2.4494 | 1.4591 | 2.8742 | 2.7826 | 2.0406 | 3.9008 | 2.6700 | 3.1440 | 1.0878 | 1.0938 | 1.0890 | H5 | 1.0133 | 1.9656 | 2.0406 | 2.7826 | 2.7572 | 2.3630 | 2.4764 | 2.9293 | 3.6840 | 3.3098 | 2.6584 | H6 | 1.9656 | 1.0133 | 2.7826 | 2.0406 | 2.7572 | 3.6840 | 3.3098 | 2.6584 | 2.3630 | 2.4764 | 2.9293 | H7 | 2.0683 | 3.3494 | 1.0878 | 3.9008 | 2.3630 | 3.6840 | 1.7675 | 1.7611 | 4.9435 | 3.7298 | 4.0263 | H8 | 2.1692 | 2.8137 | 1.0938 | 2.6700 | 2.4764 | 3.3098 | 1.7675 | 1.7684 | 3.7298 | 2.2580 | 2.7218 | H9 | 2.0834 | 2.7210 | 1.0890 | 3.1440 | 2.9293 | 2.6584 | 1.7611 | 1.7684 | 4.0263 | 2.7218 | 3.7108 | H10 | 3.3494 | 2.0683 | 3.9008 | 1.0878 | 3.6840 | 2.3630 | 4.9435 | 3.7298 | 4.0263 | 1.7675 | 1.7611 | H11 | 2.8137 | 2.1692 | 2.6700 | 1.0938 | 3.3098 | 2.4764 | 3.7298 | 2.2580 | 2.7218 | 1.7675 | 1.7684 | H12 | 2.7210 | 2.0834 | 3.1440 | 1.0890 | 2.6584 | 2.9293 | 4.0263 | 2.7218 | 3.7108 | 1.7611 | 1.7684 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.144 | N1 | N2 | H6 | 106.080 | |
| N1 | C3 | H7 | 107.709 | N1 | C3 | H8 | 115.614 | |
| N1 | C3 | H9 | 108.831 | N2 | N1 | C3 | 116.144 | |
| N2 | N1 | H5 | 106.080 | N2 | C4 | H10 | 107.709 | |
| N2 | C4 | H11 | 115.614 | N2 | C4 | H12 | 108.831 | |
| C3 | N1 | H5 | 109.936 | C4 | N2 | H6 | 109.936 | |
| H7 | C3 | H8 | 108.226 | H7 | C3 | H9 | 108.008 | |
| H8 | C3 | H9 | 108.223 | H10 | C4 | H11 | 108.226 | |
| H10 | C4 | H12 | 108.008 | H11 | C4 | H12 | 108.223 |