| |
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 | -188.560041 |
| Energy at 298.15K | -188.570386 |
| Nuclear repulsion energy | 134.868682 |
| 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 | 3538 | 3292 | 1.66 | |||
| 2 | A | 3186 | 2964 | 2.09 | |||
| 3 | A | 3150 | 2931 | 9.19 | |||
| 4 | A | 3084 | 2870 | 76.07 | |||
| 5 | A | 1640 | 1526 | 1.75 | |||
| 6 | A | 1608 | 1496 | 0.02 | |||
| 7 | A | 1605 | 1494 | 1.47 | |||
| 8 | A | 1540 | 1433 | 0.06 | |||
| 9 | A | 1303 | 1212 | 20.25 | |||
| 10 | A | 1193 | 1110 | 1.64 | |||
| 11 | A | 1133 | 1054 | 0.07 | |||
| 12 | A | 968 | 900 | 51.34 | |||
| 13 | A | 698 | 649 | 143.48 | |||
| 14 | A | 336 | 313 | 11.28 | |||
| 15 | A | 309 | 288 | 0.00 | |||
| 16 | A | 167 | 155 | 0.90 | |||
| 17 | B | 3554 | 3307 | 0.01 | |||
| 18 | B | 3186 | 2964 | 48.49 | |||
| 19 | B | 3149 | 2930 | 64.62 | |||
| 20 | B | 3068 | 2855 | 7.14 | |||
| 21 | B | 1633 | 1519 | 9.41 | |||
| 22 | B | 1605 | 1493 | 16.85 | |||
| 23 | B | 1527 | 1421 | 1.43 | |||
| 24 | B | 1516 | 1411 | 0.07 | |||
| 25 | B | 1213 | 1129 | 4.28 | |||
| 26 | B | 1176 | 1095 | 30.43 | |||
| 27 | B | 1013 | 942 | 2.14 | |||
| 28 | B | 767 | 714 | 39.42 | |||
| 29 | B | 496 | 461 | 4.27 | |||
| 30 | B | 227 | 212 | 1.46 |
| A | B | C |
|---|---|---|
| 0.47637 | 0.18151 | 0.14832 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.163 | 0.714 | -0.700 |
| N2 | 0.163 | -0.714 | -0.700 |
| C3 | 0.163 | 1.456 | 0.548 |
| C4 | -0.163 | -1.456 | 0.548 |
| H5 | -1.148 | 0.794 | -0.939 |
| H6 | 1.148 | -0.794 | -0.939 |
| H7 | -0.094 | 2.504 | 0.383 |
| H8 | -0.353 | 1.107 | 1.450 |
| H9 | 1.240 | 1.390 | 0.715 |
| H10 | 0.094 | -2.504 | 0.383 |
| H11 | 0.353 | -1.107 | 1.450 |
| H12 | -1.240 | -1.390 | 0.715 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4649 | 1.4879 | 2.5035 | 1.0162 | 2.0121 | 2.0931 | 2.1938 | 2.1038 | 3.4052 | 2.8647 | 2.7543 | N2 | 1.4649 | 2.5035 | 1.4879 | 2.0121 | 1.0162 | 3.4052 | 2.8647 | 2.7543 | 2.0931 | 2.1938 | 2.1038 | C3 | 1.4879 | 2.5035 | 2.9312 | 2.0897 | 2.8710 | 1.0915 | 1.0968 | 1.0915 | 3.9649 | 2.7247 | 3.1774 | C4 | 2.5035 | 1.4879 | 2.9312 | 2.8710 | 2.0897 | 3.9649 | 2.7247 | 3.1774 | 1.0915 | 1.0968 | 1.0915 | H5 | 1.0162 | 2.0121 | 2.0897 | 2.8710 | 2.7906 | 2.4046 | 2.5369 | 2.9647 | 3.7635 | 3.4020 | 2.7407 | H6 | 2.0121 | 1.0162 | 2.8710 | 2.0897 | 2.7906 | 3.7635 | 3.4020 | 2.7407 | 2.4046 | 2.5369 | 2.9647 | H7 | 2.0931 | 3.4052 | 1.0915 | 3.9649 | 2.4046 | 3.7635 | 1.7774 | 1.7697 | 5.0123 | 3.7927 | 4.0726 | H8 | 2.1938 | 2.8647 | 1.0968 | 2.7247 | 2.5369 | 3.4020 | 1.7774 | 1.7768 | 3.7927 | 2.3248 | 2.7496 | H9 | 2.1038 | 2.7543 | 1.0915 | 3.1774 | 2.9647 | 2.7407 | 1.7697 | 1.7768 | 4.0726 | 2.7496 | 3.7243 | H10 | 3.4052 | 2.0931 | 3.9649 | 1.0915 | 3.7635 | 2.4046 | 5.0123 | 3.7927 | 4.0726 | 1.7774 | 1.7697 | H11 | 2.8647 | 2.1938 | 2.7247 | 1.0968 | 3.4020 | 2.5369 | 3.7927 | 2.3248 | 2.7496 | 1.7774 | 1.7768 | H12 | 2.7543 | 2.1038 | 3.1774 | 1.0915 | 2.7407 | 2.9647 | 4.0726 | 2.7496 | 3.7243 | 1.7697 | 1.7768 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.952 | N1 | N2 | H6 | 106.986 | |
| N1 | C3 | H7 | 107.479 | N1 | C3 | H8 | 115.324 | |
| N1 | C3 | H9 | 108.319 | N2 | N1 | C3 | 115.952 | |
| N2 | N1 | H5 | 106.986 | N2 | C4 | H10 | 107.479 | |
| N2 | C4 | H11 | 115.324 | N2 | C4 | H12 | 108.319 | |
| C3 | N1 | H5 | 111.746 | C4 | N2 | H6 | 111.746 | |
| H7 | C3 | H8 | 108.626 | H7 | C3 | H9 | 108.319 | |
| H8 | C3 | H9 | 108.583 | H10 | C4 | H11 | 108.626 | |
| H10 | C4 | H12 | 108.319 | H11 | C4 | H12 | 108.583 |