| |
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 | -188.773345 |
| Energy at 298.15K | -188.780706 |
| HF Energy | -188.079595 |
| Nuclear repulsion energy | 118.998414 |
| 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 | 3159 | 3049 | ||||
| 2 | Ag | 3049 | 2942 | ||||
| 3 | Ag | 1582 | 1527 | ||||
| 4 | Ag | 1462 | 1411 | ||||
| 5 | Ag | 1399 | 1350 | ||||
| 6 | Ag | 1210 | 1167 | ||||
| 7 | Ag | 930 | 898 | ||||
| 8 | Ag | 596 | 575 | ||||
| 9 | Au | 3151 | 3041 | ||||
| 10 | Au | 1472 | 1421 | ||||
| 11 | Au | 1125 | 1086 | ||||
| 12 | Au | 286 | 276 | ||||
| 13 | Au | 146 | 141 | ||||
| 14 | Bg | 3151 | 3041 | ||||
| 15 | Bg | 1471 | 1420 | ||||
| 16 | Bg | 1029 | 993 | ||||
| 17 | Bg | 208 | 201 | ||||
| 18 | Bu | 3159 | 3049 | ||||
| 19 | Bu | 3048 | 2941 | ||||
| 20 | Bu | 1470 | 1419 | ||||
| 21 | Bu | 1400 | 1351 | ||||
| 22 | Bu | 1125 | 1085 | ||||
| 23 | Bu | 1038 | 1002 | ||||
| 24 | Bu | 354 | 341 |
| A | B | C |
|---|---|---|
| 1.34027 | 0.14743 | 0.13988 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.384 | 0.501 | 0.000 |
| N2 | -0.384 | -0.501 | 0.000 |
| C3 | -0.384 | 1.760 | 0.000 |
| C4 | 0.384 | -1.760 | 0.000 |
| H5 | -1.473 | 1.577 | 0.000 |
| H6 | 1.473 | -1.577 | 0.000 |
| H7 | -0.085 | 2.340 | 0.891 |
| H8 | -0.085 | 2.340 | -0.891 |
| H9 | 0.085 | -2.340 | 0.891 |
| H10 | 0.085 | -2.340 | -0.891 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2616 | 1.4747 | 2.2608 | 2.1462 | 2.3460 | 2.0967 | 2.0967 | 2.9921 | 2.9921 | N2 | 1.2616 | 2.2608 | 1.4747 | 2.3460 | 2.1462 | 2.9921 | 2.9921 | 2.0967 | 2.0967 | C3 | 1.4747 | 2.2608 | 3.6028 | 1.1049 | 3.8189 | 1.1045 | 1.1045 | 4.2217 | 4.2217 | C4 | 2.2608 | 1.4747 | 3.6028 | 3.8189 | 1.1049 | 4.2217 | 4.2217 | 1.1045 | 1.1045 | H5 | 2.1462 | 2.3460 | 1.1049 | 3.8189 | 4.3161 | 1.8178 | 1.8178 | 4.3084 | 4.3084 | H6 | 2.3460 | 2.1462 | 3.8189 | 1.1049 | 4.3161 | 4.3084 | 4.3084 | 1.8178 | 1.8178 | H7 | 2.0967 | 2.9921 | 1.1045 | 4.2217 | 1.8178 | 4.3084 | 1.7829 | 4.6826 | 5.0105 | H8 | 2.0967 | 2.9921 | 1.1045 | 4.2217 | 1.8178 | 4.3084 | 1.7829 | 5.0105 | 4.6826 | H9 | 2.9921 | 2.0967 | 4.2217 | 1.1045 | 4.3084 | 1.8178 | 4.6826 | 5.0105 | 1.7829 | H10 | 2.9921 | 2.0967 | 4.2217 | 1.1045 | 4.3084 | 1.8178 | 5.0105 | 4.6826 | 1.7829 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.188 | N1 | C3 | H5 | 111.812 | |
| N1 | C3 | H7 | 107.900 | N1 | C3 | H8 | 107.900 | |
| N2 | N1 | C3 | 111.188 | N2 | C4 | H6 | 111.812 | |
| N2 | C4 | H9 | 107.900 | N2 | C4 | H10 | 107.900 | |
| H5 | C3 | H7 | 110.724 | H5 | C3 | H8 | 110.724 | |
| H6 | C4 | H9 | 110.724 | H6 | C4 | H10 | 110.724 | |
| H7 | C3 | H8 | 107.619 | H9 | C4 | H10 | 107.619 |