| |
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 | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.708932 |
| Energy at 298.15K | -188.716341 |
| HF Energy | -188.080357 |
| Nuclear repulsion energy | 119.399304 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3199 | 3041 | 0.00 | |||
| 2 | Ag | 3079 | 2927 | 0.00 | |||
| 3 | Ag | 1583 | 1505 | 0.00 | |||
| 4 | Ag | 1468 | 1395 | 0.00 | |||
| 5 | Ag | 1403 | 1333 | 0.00 | |||
| 6 | Ag | 1218 | 1158 | 0.00 | |||
| 7 | Ag | 941 | 894 | 0.00 | |||
| 8 | Ag | 603 | 573 | 0.00 | |||
| 9 | Au | 3193 | 3034 | 21.99 | |||
| 10 | Au | 1479 | 1405 | 13.03 | |||
| 11 | Au | 1133 | 1077 | 1.99 | |||
| 12 | Au | 290 | 276 | 5.40 | |||
| 13 | Au | 155 | 147 | 2.17 | |||
| 14 | Bg | 3193 | 3035 | 0.00 | |||
| 15 | Bg | 1478 | 1405 | 0.00 | |||
| 16 | Bg | 1035 | 984 | 0.00 | |||
| 17 | Bg | 214 | 204 | 0.00 | |||
| 18 | Bu | 3199 | 3040 | 23.48 | |||
| 19 | Bu | 3079 | 2926 | 40.23 | |||
| 20 | Bu | 1477 | 1404 | 22.94 | |||
| 21 | Bu | 1407 | 1337 | 1.41 | |||
| 22 | Bu | 1131 | 1075 | 1.75 | |||
| 23 | Bu | 1059 | 1006 | 6.78 | |||
| 24 | Bu | 357 | 339 | 12.87 |
| A | B | C |
|---|---|---|
| 1.34782 | 0.14853 | 0.14090 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.382 | 0.501 | 0.000 |
| N2 | -0.382 | -0.501 | 0.000 |
| C3 | -0.382 | 1.753 | 0.000 |
| C4 | 0.382 | -1.753 | 0.000 |
| H5 | -1.469 | 1.570 | 0.000 |
| H6 | 1.469 | -1.570 | 0.000 |
| H7 | -0.084 | 2.332 | 0.888 |
| H8 | -0.084 | 2.332 | -0.888 |
| H9 | 0.084 | -2.332 | 0.888 |
| H10 | 0.084 | -2.332 | -0.888 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2608 | 1.4668 | 2.2541 | 2.1375 | 2.3386 | 2.0875 | 2.0875 | 2.9839 | 2.9839 | N2 | 1.2608 | 2.2541 | 1.4668 | 2.3386 | 2.1375 | 2.9839 | 2.9839 | 2.0875 | 2.0875 | C3 | 1.4668 | 2.2541 | 3.5882 | 1.1019 | 3.8035 | 1.1013 | 1.1013 | 4.2060 | 4.2060 | C4 | 2.2541 | 1.4668 | 3.5882 | 3.8035 | 1.1019 | 4.2060 | 4.2060 | 1.1013 | 1.1013 | H5 | 2.1375 | 2.3386 | 1.1019 | 3.8035 | 4.2995 | 1.8131 | 1.8131 | 4.2921 | 4.2921 | H6 | 2.3386 | 2.1375 | 3.8035 | 1.1019 | 4.2995 | 4.2921 | 4.2921 | 1.8131 | 1.8131 | H7 | 2.0875 | 2.9839 | 1.1013 | 4.2060 | 1.8131 | 4.2921 | 1.7763 | 4.6666 | 4.9932 | H8 | 2.0875 | 2.9839 | 1.1013 | 4.2060 | 1.8131 | 4.2921 | 1.7763 | 4.9932 | 4.6666 | H9 | 2.9839 | 2.0875 | 4.2060 | 1.1013 | 4.2921 | 1.8131 | 4.6666 | 4.9932 | 1.7763 | H10 | 2.9839 | 2.0875 | 4.2060 | 1.1013 | 4.2921 | 1.8131 | 4.9932 | 4.6666 | 1.7763 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.231 | N1 | C3 | H5 | 111.854 | |
| N1 | C3 | H7 | 107.900 | N1 | C3 | H8 | 107.900 | |
| N2 | N1 | C3 | 111.231 | N2 | C4 | H6 | 111.854 | |
| N2 | C4 | H9 | 107.900 | N2 | C4 | H10 | 107.900 | |
| H5 | C3 | H7 | 110.760 | H5 | C3 | H8 | 110.760 | |
| H6 | C4 | H9 | 110.760 | H6 | C4 | H10 | 110.760 | |
| H7 | C3 | H8 | 107.499 | H9 | C4 | H10 | 107.499 |