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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -190.026085 |
| Energy at 298.15K | -190.036538 |
| Nuclear repulsion energy | 136.444987 |
| 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 | 3523 | 3416 | ||||
| 2 | A | 3124 | 3029 | ||||
| 3 | A | 3082 | 2988 | ||||
| 4 | A | 3007 | 2916 | ||||
| 5 | A | 1558 | 1511 | ||||
| 6 | A | 1531 | 1484 | ||||
| 7 | A | 1502 | 1456 | ||||
| 8 | A | 1460 | 1415 | ||||
| 9 | A | 1278 | 1240 | ||||
| 10 | A | 1161 | 1126 | ||||
| 11 | A | 1134 | 1100 | ||||
| 12 | A | 950 | 921 | ||||
| 13 | A | 766 | 743 | ||||
| 14 | A | 341 | 330 | ||||
| 15 | A | 326 | 316 | ||||
| 16 | A | 187 | 181 | ||||
| 17 | B | 3540 | 3433 | ||||
| 18 | B | 3124 | 3029 | ||||
| 19 | B | 3080 | 2987 | ||||
| 20 | B | 2992 | 2902 | ||||
| 21 | B | 1528 | 1482 | ||||
| 22 | B | 1496 | 1450 | ||||
| 23 | B | 1460 | 1415 | ||||
| 24 | B | 1443 | 1400 | ||||
| 25 | B | 1180 | 1145 | ||||
| 26 | B | 1146 | 1111 | ||||
| 27 | B | 1025 | 994 | ||||
| 28 | B | 817 | 793 | ||||
| 29 | B | 512 | 496 | ||||
| 30 | B | 231 | 224 |
| A | B | C |
|---|---|---|
| 0.48560 | 0.18748 | 0.15331 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.160 | 0.699 | -0.697 |
| N2 | 0.160 | -0.699 | -0.697 |
| C3 | 0.160 | 1.430 | 0.536 |
| C4 | -0.160 | -1.430 | 0.536 |
| H5 | -1.161 | 0.753 | -0.869 |
| H6 | 1.161 | -0.753 | -0.869 |
| H7 | -0.104 | 2.483 | 0.377 |
| H8 | -0.357 | 1.077 | 1.444 |
| H9 | 1.242 | 1.373 | 0.712 |
| H10 | 0.104 | -2.483 | 0.377 |
| H11 | 0.357 | -1.077 | 1.444 |
| H12 | -1.242 | -1.373 | 0.712 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4332 | 1.4699 | 2.4607 | 1.0168 | 1.9700 | 2.0833 | 2.1834 | 2.0992 | 3.3680 | 2.8291 | 2.7291 | N2 | 1.4332 | 2.4607 | 1.4699 | 1.9700 | 1.0168 | 3.3680 | 2.8291 | 2.7291 | 2.0833 | 2.1834 | 2.0992 | C3 | 1.4699 | 2.4607 | 2.8788 | 2.0441 | 2.7827 | 1.0965 | 1.1027 | 1.0977 | 3.9169 | 2.6736 | 3.1395 | C4 | 2.4607 | 1.4699 | 2.8788 | 2.7827 | 2.0441 | 3.9169 | 2.6736 | 3.1395 | 1.0965 | 1.1027 | 1.0977 | H5 | 1.0168 | 1.9700 | 2.0441 | 2.7827 | 2.7673 | 2.3790 | 2.4698 | 2.9422 | 3.6906 | 3.3165 | 2.6503 | H6 | 1.9700 | 1.0168 | 2.7827 | 2.0441 | 2.7673 | 3.6906 | 3.3165 | 2.6503 | 2.3790 | 2.4698 | 2.9422 | H7 | 2.0833 | 3.3680 | 1.0965 | 3.9169 | 2.3790 | 3.6906 | 1.7833 | 1.7765 | 4.9697 | 3.7444 | 4.0341 | H8 | 2.1834 | 2.8291 | 1.1027 | 2.6736 | 2.4698 | 3.3165 | 1.7833 | 1.7834 | 3.7444 | 2.2685 | 2.7057 | H9 | 2.0992 | 2.7291 | 1.0977 | 3.1395 | 2.9422 | 2.6503 | 1.7765 | 1.7834 | 4.0341 | 2.7057 | 3.7030 | H10 | 3.3680 | 2.0833 | 3.9169 | 1.0965 | 3.6906 | 2.3790 | 4.9697 | 3.7444 | 4.0341 | 1.7833 | 1.7765 | H11 | 2.8291 | 2.1834 | 2.6736 | 1.1027 | 3.3165 | 2.4698 | 3.7444 | 2.2685 | 2.7057 | 1.7833 | 1.7834 | H12 | 2.7291 | 2.0992 | 3.1395 | 1.0977 | 2.6503 | 2.9422 | 4.0341 | 2.7057 | 3.7030 | 1.7765 | 1.7834 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.897 | N1 | N2 | H6 | 105.783 | |
| N1 | C3 | H7 | 107.640 | N1 | C3 | H8 | 115.402 | |
| N1 | C3 | H9 | 108.821 | N2 | N1 | C3 | 115.897 | |
| N2 | N1 | H5 | 105.783 | N2 | C4 | H10 | 107.640 | |
| N2 | C4 | H11 | 115.402 | N2 | C4 | H12 | 108.821 | |
| C3 | N1 | H5 | 109.211 | C4 | N2 | H6 | 109.211 | |
| H7 | C3 | H8 | 108.359 | H7 | C3 | H9 | 108.116 | |
| H8 | C3 | H9 | 108.292 | H10 | C4 | H11 | 108.359 | |
| H10 | C4 | H12 | 108.116 | H11 | C4 | H12 | 108.292 |