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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 | -190.115329 |
| Energy at 298.15K | -190.126273 |
| Nuclear repulsion energy | 137.816588 |
| 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 | 3780 | 3561 | 0.44 | |||
| 2 | A | 3280 | 3090 | 4.76 | |||
| 3 | A | 3243 | 3055 | 9.99 | |||
| 4 | A | 3181 | 2997 | 116.53 | |||
| 5 | A | 1711 | 1612 | 1.98 | |||
| 6 | A | 1669 | 1573 | 0.65 | |||
| 7 | A | 1642 | 1547 | 0.38 | |||
| 8 | A | 1602 | 1509 | 0.54 | |||
| 9 | A | 1397 | 1316 | 17.10 | |||
| 10 | A | 1278 | 1204 | 0.10 | |||
| 11 | A | 1249 | 1177 | 2.54 | |||
| 12 | A | 1007 | 948 | 18.48 | |||
| 13 | A | 829 | 781 | 179.79 | |||
| 14 | A | 366 | 345 | 10.40 | |||
| 15 | A | 326 | 307 | 0.30 | |||
| 16 | A | 192 | 181 | 0.63 | |||
| 17 | B | 3797 | 3577 | 2.86 | |||
| 18 | B | 3279 | 3090 | 87.10 | |||
| 19 | B | 3242 | 3055 | 108.21 | |||
| 20 | B | 3164 | 2981 | 10.25 | |||
| 21 | B | 1667 | 1571 | 9.19 | |||
| 22 | B | 1637 | 1543 | 13.12 | |||
| 23 | B | 1613 | 1520 | 1.40 | |||
| 24 | B | 1586 | 1495 | 0.99 | |||
| 25 | B | 1296 | 1222 | 3.03 | |||
| 26 | B | 1242 | 1170 | 27.84 | |||
| 27 | B | 1121 | 1056 | 0.55 | |||
| 28 | B | 830 | 782 | 39.15 | |||
| 29 | B | 551 | 519 | 3.46 | |||
| 30 | B | 238 | 225 | 1.37 |
| A | B | C |
|---|---|---|
| 0.49205 | 0.18769 | 0.15386 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.158 | 0.696 | -0.689 |
| N2 | 0.158 | -0.696 | -0.689 |
| C3 | 0.158 | 1.431 | 0.533 |
| C4 | -0.158 | -1.431 | 0.533 |
| H5 | -1.155 | 0.758 | -0.886 |
| H6 | 1.155 | -0.758 | -0.886 |
| H7 | -0.112 | 2.477 | 0.369 |
| H8 | -0.350 | 1.082 | 1.443 |
| H9 | 1.238 | 1.383 | 0.702 |
| H10 | 0.112 | -2.477 | 0.369 |
| H11 | 0.350 | -1.082 | 1.443 |
| H12 | -1.238 | -1.383 | 0.702 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4279 | 1.4610 | 2.4534 | 1.0180 | 1.9697 | 2.0723 | 2.1752 | 2.0878 | 3.3561 | 2.8224 | 2.7252 | N2 | 1.4279 | 2.4534 | 1.4610 | 1.9697 | 1.0180 | 3.3561 | 2.8224 | 2.7252 | 2.0723 | 2.1752 | 2.0878 | C3 | 1.4610 | 2.4534 | 2.8794 | 2.0474 | 2.7929 | 1.0929 | 1.0988 | 1.0937 | 3.9119 | 2.6794 | 3.1461 | C4 | 2.4534 | 1.4610 | 2.8794 | 2.7929 | 2.0474 | 3.9119 | 2.6794 | 3.1461 | 1.0929 | 1.0988 | 1.0937 | H5 | 1.0180 | 1.9697 | 2.0474 | 2.7929 | 2.7638 | 2.3704 | 2.4852 | 2.9395 | 3.6944 | 3.3279 | 2.6677 | H6 | 1.9697 | 1.0180 | 2.7929 | 2.0474 | 2.7638 | 3.6944 | 3.3279 | 2.6677 | 2.3704 | 2.4852 | 2.9395 | H7 | 2.0723 | 3.3561 | 1.0929 | 3.9119 | 2.3704 | 3.6944 | 1.7766 | 1.7688 | 4.9594 | 3.7462 | 4.0352 | H8 | 2.1752 | 2.8224 | 1.0988 | 2.6794 | 2.4852 | 3.3279 | 1.7766 | 1.7774 | 3.7462 | 2.2744 | 2.7228 | H9 | 2.0878 | 2.7252 | 1.0937 | 3.1461 | 2.9395 | 2.6677 | 1.7688 | 1.7774 | 4.0352 | 2.7228 | 3.7124 | H10 | 3.3561 | 2.0723 | 3.9119 | 1.0929 | 3.6944 | 2.3704 | 4.9594 | 3.7462 | 4.0352 | 1.7766 | 1.7688 | H11 | 2.8224 | 2.1752 | 2.6794 | 1.0988 | 3.3279 | 2.4852 | 3.7462 | 2.2744 | 2.7228 | 1.7766 | 1.7774 | H12 | 2.7252 | 2.0878 | 3.1461 | 1.0937 | 2.6677 | 2.9395 | 4.0352 | 2.7228 | 3.7124 | 1.7688 | 1.7774 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.521 | N1 | N2 | H6 | 107.731 | |
| N1 | C3 | H7 | 108.093 | N1 | C3 | H8 | 115.115 | |
| N1 | C3 | H9 | 109.368 | N2 | N1 | C3 | 117.521 | |
| N2 | N1 | H5 | 107.731 | N2 | C4 | H10 | 108.093 | |
| N2 | C4 | H11 | 115.115 | N2 | C4 | H12 | 109.368 | |
| C3 | N1 | H5 | 111.317 | C4 | N2 | H6 | 111.317 | |
| H7 | C3 | H8 | 108.086 | H7 | C3 | H9 | 107.798 | |
| H8 | C3 | H9 | 108.151 | H10 | C4 | H11 | 108.086 | |
| H10 | C4 | H12 | 107.798 | H11 | C4 | H12 | 108.151 |