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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 | -190.022900 |
| Energy at 298.15K | -190.033378 |
| Nuclear repulsion energy | 137.612036 |
| 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 | 3590 | 3374 | 0.01 | |||
| 2 | A | 3206 | 3013 | 1.07 | |||
| 3 | A | 3167 | 2977 | 13.22 | |||
| 4 | A | 3083 | 2898 | 66.20 | |||
| 5 | A | 1571 | 1477 | 2.30 | |||
| 6 | A | 1558 | 1464 | 0.03 | |||
| 7 | A | 1530 | 1438 | 0.03 | |||
| 8 | A | 1477 | 1388 | 0.24 | |||
| 9 | A | 1294 | 1216 | 13.95 | |||
| 10 | A | 1185 | 1114 | 0.48 | |||
| 11 | A | 1162 | 1092 | 0.26 | |||
| 12 | A | 965 | 907 | 19.10 | |||
| 13 | A | 767 | 721 | 134.01 | |||
| 14 | A | 347 | 326 | 7.73 | |||
| 15 | A | 332 | 312 | 1.29 | |||
| 16 | A | 185 | 173 | 0.77 | |||
| 17 | B | 3608 | 3391 | 4.61 | |||
| 18 | B | 3206 | 3013 | 30.45 | |||
| 19 | B | 3165 | 2975 | 43.39 | |||
| 20 | B | 3071 | 2887 | 6.80 | |||
| 21 | B | 1559 | 1465 | 11.23 | |||
| 22 | B | 1528 | 1437 | 15.30 | |||
| 23 | B | 1471 | 1382 | 0.29 | |||
| 24 | B | 1461 | 1373 | 0.41 | |||
| 25 | B | 1197 | 1125 | 3.74 | |||
| 26 | B | 1163 | 1093 | 20.15 | |||
| 27 | B | 1057 | 993 | 0.37 | |||
| 28 | B | 808 | 759 | 33.88 | |||
| 29 | B | 511 | 481 | 2.38 | |||
| 30 | B | 235 | 221 | 0.93 |
| A | B | C |
|---|---|---|
| 0.49396 | 0.19094 | 0.15609 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.159 | 0.692 | -0.689 |
| N2 | 0.159 | -0.692 | -0.689 |
| C3 | 0.159 | 1.417 | 0.532 |
| C4 | -0.159 | -1.417 | 0.532 |
| H5 | -1.150 | 0.756 | -0.881 |
| H6 | 1.150 | -0.756 | -0.881 |
| H7 | -0.095 | 2.464 | 0.375 |
| H8 | -0.358 | 1.072 | 1.433 |
| H9 | 1.232 | 1.356 | 0.709 |
| H10 | 0.095 | -2.464 | 0.375 |
| H11 | 0.358 | -1.072 | 1.433 |
| H12 | -1.232 | -1.356 | 0.709 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4191 | 1.4549 | 2.4363 | 1.0117 | 1.9608 | 2.0690 | 2.1656 | 2.0815 | 3.3405 | 2.8078 | 2.7026 | N2 | 1.4191 | 2.4363 | 1.4549 | 1.9608 | 1.0117 | 3.3405 | 2.8078 | 2.7026 | 2.0690 | 2.1656 | 2.0815 | C3 | 1.4549 | 2.4363 | 2.8509 | 2.0353 | 2.7746 | 1.0893 | 1.0945 | 1.0900 | 3.8847 | 2.6547 | 3.1073 | C4 | 2.4363 | 1.4549 | 2.8509 | 2.7746 | 2.0353 | 3.8847 | 2.6547 | 3.1073 | 1.0893 | 1.0945 | 1.0900 | H5 | 1.0117 | 1.9608 | 2.0353 | 2.7746 | 2.7525 | 2.3683 | 2.4660 | 2.9262 | 3.6742 | 3.3122 | 2.6454 | H6 | 1.9608 | 1.0117 | 2.7746 | 2.0353 | 2.7525 | 3.6742 | 3.3122 | 2.6454 | 2.3683 | 2.4660 | 2.9262 | H7 | 2.0690 | 3.3405 | 1.0893 | 3.8847 | 2.3683 | 3.6742 | 1.7681 | 1.7607 | 4.9326 | 3.7193 | 4.0006 | H8 | 2.1656 | 2.8078 | 1.0945 | 2.6547 | 2.4660 | 3.3122 | 1.7681 | 1.7699 | 3.7193 | 2.2610 | 2.6810 | H9 | 2.0815 | 2.7026 | 1.0900 | 3.1073 | 2.9262 | 2.6454 | 1.7607 | 1.7699 | 4.0006 | 2.6810 | 3.6651 | H10 | 3.3405 | 2.0690 | 3.8847 | 1.0893 | 3.6742 | 2.3683 | 4.9326 | 3.7193 | 4.0006 | 1.7681 | 1.7607 | H11 | 2.8078 | 2.1656 | 2.6547 | 1.0945 | 3.3122 | 2.4660 | 3.7193 | 2.2610 | 2.6810 | 1.7681 | 1.7699 | H12 | 2.7026 | 2.0815 | 3.1073 | 1.0900 | 2.6454 | 2.9262 | 4.0006 | 2.6810 | 3.6651 | 1.7607 | 1.7699 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.914 | N1 | N2 | H6 | 106.327 | |
| N1 | C3 | H7 | 107.957 | N1 | C3 | H8 | 115.581 | |
| N1 | C3 | H9 | 108.905 | N2 | N1 | C3 | 115.914 | |
| N2 | N1 | H5 | 106.327 | N2 | C4 | H10 | 107.957 | |
| N2 | C4 | H11 | 115.581 | N2 | C4 | H12 | 108.905 | |
| C3 | N1 | H5 | 109.899 | C4 | N2 | H6 | 109.899 | |
| H7 | C3 | H8 | 108.122 | H7 | C3 | H9 | 107.789 | |
| H8 | C3 | H9 | 108.237 | H10 | C4 | H11 | 108.122 | |
| H10 | C4 | H12 | 107.789 | H11 | C4 | H12 | 108.237 |