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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 | -190.504285 |
| Energy at 298.15K | -190.514561 |
| HF Energy | -190.504285 |
| Nuclear repulsion energy | 136.457455 |
| 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 | 3487 | 3365 | 0.92 | |||
| 2 | A | 3102 | 2994 | 2.30 | |||
| 3 | A | 3057 | 2950 | 5.37 | |||
| 4 | A | 2977 | 2873 | 118.60 | |||
| 5 | A | 1546 | 1492 | 1.02 | |||
| 6 | A | 1526 | 1473 | 1.13 | |||
| 7 | A | 1497 | 1445 | 0.16 | |||
| 8 | A | 1451 | 1400 | 0.05 | |||
| 9 | A | 1259 | 1215 | 12.65 | |||
| 10 | A | 1135 | 1095 | 0.01 | |||
| 11 | A | 1110 | 1071 | 2.54 | |||
| 12 | A | 938 | 905 | 20.11 | |||
| 13 | A | 724 | 699 | 122.85 | |||
| 14 | A | 324 | 313 | 8.26 | |||
| 15 | A | 294 | 284 | 0.00 | |||
| 16 | A | 171 | 165 | 0.67 | |||
| 17 | B | 3506 | 3383 | 1.17 | |||
| 18 | B | 3102 | 2993 | 57.46 | |||
| 19 | B | 3057 | 2950 | 76.95 | |||
| 20 | B | 2961 | 2858 | 8.88 | |||
| 21 | B | 1526 | 1473 | 9.14 | |||
| 22 | B | 1491 | 1439 | 11.49 | |||
| 23 | B | 1448 | 1398 | 0.11 | |||
| 24 | B | 1432 | 1382 | 1.61 | |||
| 25 | B | 1168 | 1127 | 2.61 | |||
| 26 | B | 1131 | 1091 | 19.58 | |||
| 27 | B | 1006 | 971 | 0.00 | |||
| 28 | B | 780 | 753 | 29.82 | |||
| 29 | B | 491 | 474 | 2.07 | |||
| 30 | B | 216 | 208 | 0.94 |
| A | B | C |
|---|---|---|
| 0.49227 | 0.18549 | 0.15244 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.160 | 0.686 | -0.683 |
| N2 | 0.160 | -0.686 | -0.683 |
| C3 | 0.160 | 1.448 | 0.528 |
| C4 | -0.160 | -1.448 | 0.528 |
| H5 | -1.149 | 0.786 | -0.896 |
| H6 | 1.149 | -0.786 | -0.896 |
| H7 | -0.102 | 2.494 | 0.345 |
| H8 | -0.354 | 1.122 | 1.449 |
| H9 | 1.239 | 1.398 | 0.714 |
| H10 | 0.102 | -2.494 | 0.345 |
| H11 | 0.354 | -1.122 | 1.449 |
| H12 | -1.239 | -1.398 | 0.714 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4083 | 1.4666 | 2.4537 | 1.0172 | 1.9814 | 2.0813 | 2.1855 | 2.1018 | 3.3526 | 2.8426 | 2.7316 | N2 | 1.4083 | 2.4537 | 1.4666 | 1.9814 | 1.0172 | 3.3526 | 2.8426 | 2.7316 | 2.0813 | 2.1855 | 2.1018 | C3 | 1.4666 | 2.4537 | 2.9134 | 2.0450 | 2.8285 | 1.0943 | 1.1041 | 1.0965 | 3.9470 | 2.7367 | 3.1771 | C4 | 2.4537 | 1.4666 | 2.9134 | 2.8285 | 2.0450 | 3.9470 | 2.7367 | 3.1771 | 1.0943 | 1.1041 | 1.0965 | H5 | 1.0172 | 1.9814 | 2.0450 | 2.8285 | 2.7850 | 2.3571 | 2.4996 | 2.9452 | 3.7243 | 3.3772 | 2.7156 | H6 | 1.9814 | 1.0172 | 2.8285 | 2.0450 | 2.7850 | 3.7243 | 3.3772 | 2.7156 | 2.3571 | 2.4996 | 2.9452 | H7 | 2.0813 | 3.3526 | 1.0943 | 3.9470 | 2.3571 | 3.7243 | 1.7798 | 1.7711 | 4.9930 | 3.8086 | 4.0723 | H8 | 2.1855 | 2.8426 | 1.1041 | 2.7367 | 2.4996 | 3.3772 | 1.7798 | 1.7771 | 3.8086 | 2.3530 | 2.7705 | H9 | 2.1018 | 2.7316 | 1.0965 | 3.1771 | 2.9452 | 2.7156 | 1.7711 | 1.7771 | 4.0723 | 2.7705 | 3.7372 | H10 | 3.3526 | 2.0813 | 3.9470 | 1.0943 | 3.7243 | 2.3571 | 4.9930 | 3.8086 | 4.0723 | 1.7798 | 1.7711 | H11 | 2.8426 | 2.1855 | 2.7367 | 1.1041 | 3.3772 | 2.4996 | 3.8086 | 2.3530 | 2.7705 | 1.7798 | 1.7771 | H12 | 2.7316 | 2.1018 | 3.1771 | 1.0965 | 2.7156 | 2.9452 | 4.0723 | 2.7705 | 3.7372 | 1.7711 | 1.7771 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.169 | N1 | N2 | H6 | 108.477 | |
| N1 | C3 | H7 | 107.840 | N1 | C3 | H8 | 115.733 | |
| N1 | C3 | H9 | 109.323 | N2 | N1 | C3 | 117.169 | |
| N2 | N1 | H5 | 108.477 | N2 | C4 | H10 | 107.840 | |
| N2 | C4 | H11 | 115.733 | N2 | C4 | H12 | 109.323 | |
| C3 | N1 | H5 | 109.505 | C4 | N2 | H6 | 109.505 | |
| H7 | C3 | H8 | 108.104 | H7 | C3 | H9 | 107.886 | |
| H8 | C3 | H9 | 107.705 | H10 | C4 | H11 | 108.104 | |
| H10 | C4 | H12 | 107.886 | H11 | C4 | H12 | 107.705 |