| |
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 | -189.864569 |
| Energy at 298.15K | -189.875039 |
| Nuclear repulsion energy | 136.464232 |
| 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 | 3513 | 3346 | 0.73 | |||
| 2 | A | 3146 | 2996 | 2.43 | |||
| 3 | A | 3107 | 2959 | 12.64 | |||
| 4 | A | 3037 | 2892 | 87.39 | |||
| 5 | A | 1587 | 1512 | 1.51 | |||
| 6 | A | 1569 | 1494 | 0.86 | |||
| 7 | A | 1540 | 1467 | 0.01 | |||
| 8 | A | 1494 | 1423 | 0.01 | |||
| 9 | A | 1301 | 1239 | 19.19 | |||
| 10 | A | 1185 | 1128 | 0.19 | |||
| 11 | A | 1160 | 1105 | 0.36 | |||
| 12 | A | 963 | 917 | 31.79 | |||
| 13 | A | 773 | 736 | 133.68 | |||
| 14 | A | 346 | 330 | 8.49 | |||
| 15 | A | 331 | 316 | 0.71 | |||
| 16 | A | 187 | 178 | 1.12 | |||
| 17 | B | 3530 | 3362 | 0.83 | |||
| 18 | B | 3146 | 2996 | 54.07 | |||
| 19 | B | 3106 | 2958 | 69.75 | |||
| 20 | B | 3022 | 2878 | 6.92 | |||
| 21 | B | 1563 | 1489 | 10.71 | |||
| 22 | B | 1535 | 1462 | 13.20 | |||
| 23 | B | 1494 | 1423 | 0.70 | |||
| 24 | B | 1478 | 1408 | 0.40 | |||
| 25 | B | 1202 | 1144 | 2.28 | |||
| 26 | B | 1165 | 1110 | 26.87 | |||
| 27 | B | 1047 | 997 | 0.10 | |||
| 28 | B | 828 | 789 | 35.84 | |||
| 29 | B | 518 | 494 | 2.25 | |||
| 30 | B | 235 | 224 | 1.04 |
| A | B | C |
|---|---|---|
| 0.48921 | 0.18665 | 0.15295 |
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 | -1.157 | 0.760 | -0.886 |
| H6 | 1.157 | -0.760 | -0.886 |
| H7 | -0.107 | 2.486 | 0.368 |
| H8 | -0.358 | 1.088 | 1.444 |
| H9 | 1.240 | 1.383 | 0.711 |
| H10 | 0.107 | -2.486 | 0.368 |
| H11 | 0.358 | -1.088 | 1.444 |
| H12 | -1.240 | -1.383 | 0.711 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4317 | 1.4656 | 2.4609 | 1.0193 | 1.9730 | 2.0790 | 2.1808 | 2.0955 | 3.3664 | 2.8320 | 2.7329 | N2 | 1.4317 | 2.4609 | 1.4656 | 1.9730 | 1.0193 | 3.3664 | 2.8320 | 2.7329 | 2.0790 | 2.1808 | 2.0955 | C3 | 1.4656 | 2.4609 | 2.8876 | 2.0503 | 2.7990 | 1.0963 | 1.1021 | 1.0974 | 3.9248 | 2.6893 | 3.1505 | C4 | 2.4609 | 1.4656 | 2.8876 | 2.7990 | 2.0503 | 3.9248 | 2.6893 | 3.1505 | 1.0963 | 1.1021 | 1.0974 | H5 | 1.0193 | 1.9730 | 2.0503 | 2.7990 | 2.7682 | 2.3779 | 2.4852 | 2.9466 | 3.7021 | 3.3377 | 2.6736 | H6 | 1.9730 | 1.0193 | 2.7990 | 2.0503 | 2.7682 | 3.7021 | 3.3377 | 2.6736 | 2.3779 | 2.4852 | 2.9466 | H7 | 2.0790 | 3.3664 | 1.0963 | 3.9248 | 2.3779 | 3.7021 | 1.7821 | 1.7743 | 4.9763 | 3.7610 | 4.0456 | H8 | 2.1808 | 2.8320 | 1.1021 | 2.6893 | 2.4852 | 3.3377 | 1.7821 | 1.7830 | 3.7610 | 2.2904 | 2.7237 | H9 | 2.0955 | 2.7329 | 1.0974 | 3.1505 | 2.9466 | 2.6736 | 1.7743 | 1.7830 | 4.0456 | 2.7237 | 3.7144 | H10 | 3.3664 | 2.0790 | 3.9248 | 1.0963 | 3.7021 | 2.3779 | 4.9763 | 3.7610 | 4.0456 | 1.7821 | 1.7743 | H11 | 2.8320 | 2.1808 | 2.6893 | 1.1021 | 3.3377 | 2.4852 | 3.7610 | 2.2904 | 2.7237 | 1.7821 | 1.7830 | H12 | 2.7329 | 2.0955 | 3.1505 | 1.0974 | 2.6736 | 2.9466 | 4.0456 | 2.7237 | 3.7144 | 1.7743 | 1.7830 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.281 | N1 | N2 | H6 | 105.987 | |
| N1 | C3 | H7 | 107.614 | N1 | C3 | H8 | 115.550 | |
| N1 | C3 | H9 | 108.843 | N2 | N1 | C3 | 116.281 | |
| N2 | N1 | H5 | 105.987 | N2 | C4 | H10 | 107.614 | |
| N2 | C4 | H11 | 115.550 | N2 | C4 | H12 | 108.843 | |
| C3 | N1 | H5 | 109.892 | C4 | N2 | H6 | 109.892 | |
| H7 | C3 | H8 | 108.313 | H7 | C3 | H9 | 107.964 | |
| H8 | C3 | H9 | 108.324 | H10 | C4 | H11 | 108.313 | |
| H10 | C4 | H12 | 107.964 | H11 | C4 | H12 | 108.324 |