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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 | -189.852757 |
| Energy at 298.15K | -189.863250 |
| Nuclear repulsion energy | 136.731984 |
| 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 | 3560 | 3342 | 0.39 | |||
| 2 | A | 3186 | 2990 | 2.26 | |||
| 3 | A | 3146 | 2953 | 12.37 | |||
| 4 | A | 3073 | 2884 | 80.95 | |||
| 5 | A | 1599 | 1500 | 1.73 | |||
| 6 | A | 1580 | 1483 | 0.82 | |||
| 7 | A | 1551 | 1456 | 0.01 | |||
| 8 | A | 1505 | 1413 | 0.04 | |||
| 9 | A | 1311 | 1231 | 19.11 | |||
| 10 | A | 1199 | 1126 | 0.12 | |||
| 11 | A | 1171 | 1099 | 0.27 | |||
| 12 | A | 969 | 909 | 28.63 | |||
| 13 | A | 783 | 735 | 140.81 | |||
| 14 | A | 348 | 327 | 9.14 | |||
| 15 | A | 332 | 312 | 0.53 | |||
| 16 | A | 188 | 177 | 1.13 | |||
| 17 | B | 3577 | 3358 | 0.83 | |||
| 18 | B | 3185 | 2990 | 48.37 | |||
| 19 | B | 3145 | 2952 | 63.80 | |||
| 20 | B | 3059 | 2871 | 5.94 | |||
| 21 | B | 1575 | 1478 | 11.93 | |||
| 22 | B | 1546 | 1451 | 13.94 | |||
| 23 | B | 1505 | 1413 | 0.72 | |||
| 24 | B | 1489 | 1398 | 0.46 | |||
| 25 | B | 1211 | 1137 | 2.73 | |||
| 26 | B | 1173 | 1101 | 26.53 | |||
| 27 | B | 1060 | 995 | 0.14 | |||
| 28 | B | 827 | 777 | 37.31 | |||
| 29 | B | 523 | 491 | 2.41 | |||
| 30 | B | 236 | 221 | 1.08 |
| A | B | C |
|---|---|---|
| 0.49114 | 0.18731 | 0.15351 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.158 | 0.696 | -0.690 |
| N2 | 0.158 | -0.696 | -0.690 |
| C3 | 0.158 | 1.433 | 0.534 |
| C4 | -0.158 | -1.433 | 0.534 |
| H5 | -1.153 | 0.761 | -0.888 |
| H6 | 1.153 | -0.761 | -0.888 |
| H7 | -0.106 | 2.481 | 0.367 |
| H8 | -0.357 | 1.086 | 1.441 |
| H9 | 1.238 | 1.380 | 0.709 |
| H10 | 0.106 | -2.481 | 0.367 |
| H11 | 0.357 | -1.086 | 1.441 |
| H12 | -1.238 | -1.380 | 0.709 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4283 | 1.4632 | 2.4560 | 1.0164 | 1.9704 | 2.0751 | 2.1757 | 2.0917 | 3.3592 | 2.8258 | 2.7271 | N2 | 1.4283 | 2.4560 | 1.4632 | 1.9704 | 1.0164 | 3.3592 | 2.8258 | 2.7271 | 2.0751 | 2.1757 | 2.0917 | C3 | 1.4632 | 2.4560 | 2.8831 | 2.0479 | 2.7973 | 1.0937 | 1.0995 | 1.0948 | 3.9178 | 2.6846 | 3.1453 | C4 | 2.4560 | 1.4632 | 2.8831 | 2.7973 | 2.0479 | 3.9178 | 2.6846 | 3.1453 | 1.0937 | 1.0995 | 1.0948 | H5 | 1.0164 | 1.9704 | 2.0479 | 2.7973 | 2.7631 | 2.3733 | 2.4831 | 2.9415 | 3.6975 | 3.3343 | 2.6730 | H6 | 1.9704 | 1.0164 | 2.7973 | 2.0479 | 2.7631 | 3.6975 | 3.3343 | 2.6730 | 2.3733 | 2.4831 | 2.9415 | H7 | 2.0751 | 3.3592 | 1.0937 | 3.9178 | 2.3733 | 3.6975 | 1.7784 | 1.7701 | 4.9666 | 3.7538 | 4.0383 | H8 | 2.1757 | 2.8258 | 1.0995 | 2.6846 | 2.4831 | 3.3343 | 1.7784 | 1.7789 | 3.7538 | 2.2864 | 2.7190 | H9 | 2.0917 | 2.7271 | 1.0948 | 3.1453 | 2.9415 | 2.6730 | 1.7701 | 1.7789 | 4.0383 | 2.7190 | 3.7077 | H10 | 3.3592 | 2.0751 | 3.9178 | 1.0937 | 3.6975 | 2.3733 | 4.9666 | 3.7538 | 4.0383 | 1.7784 | 1.7701 | H11 | 2.8258 | 2.1757 | 2.6846 | 1.0995 | 3.3343 | 2.4831 | 3.7538 | 2.2864 | 2.7190 | 1.7784 | 1.7789 | H12 | 2.7271 | 2.0917 | 3.1453 | 1.0948 | 2.6730 | 2.9415 | 4.0383 | 2.7190 | 3.7077 | 1.7701 | 1.7789 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.288 | N1 | N2 | H6 | 106.187 | |
| N1 | C3 | H7 | 107.621 | N1 | C3 | H8 | 115.478 | |
| N1 | C3 | H9 | 108.862 | N2 | N1 | C3 | 116.288 | |
| N2 | N1 | H5 | 106.187 | N2 | C4 | H10 | 107.621 | |
| N2 | C4 | H11 | 115.478 | N2 | C4 | H12 | 108.862 | |
| C3 | N1 | H5 | 110.049 | C4 | N2 | H6 | 110.049 | |
| H7 | C3 | H8 | 108.359 | H7 | C3 | H9 | 107.962 | |
| H8 | C3 | H9 | 108.331 | H10 | C4 | H11 | 108.359 | |
| H10 | C4 | H12 | 107.962 | H11 | C4 | H12 | 108.331 |