| |
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 | -188.796041 |
| Energy at 298.15K | -188.803454 |
| HF Energy | -188.104355 |
| Nuclear repulsion energy | 119.899960 |
| 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 | 3186 | 3017 | 0.00 | |||
| 2 | Ag | 3075 | 2912 | 0.00 | |||
| 3 | Ag | 1595 | 1511 | 0.00 | |||
| 4 | Ag | 1507 | 1427 | 0.00 | |||
| 5 | Ag | 1440 | 1364 | 0.00 | |||
| 6 | Ag | 1233 | 1168 | 0.00 | |||
| 7 | Ag | 955 | 904 | 0.00 | |||
| 8 | Ag | 608 | 576 | 0.00 | |||
| 9 | Au | 3180 | 3012 | 24.09 | |||
| 10 | Au | 1512 | 1432 | 19.24 | |||
| 11 | Au | 1159 | 1097 | 1.97 | |||
| 12 | Au | 292 | 277 | 6.16 | |||
| 13 | Au | 148 | 140 | 2.11 | |||
| 14 | Bg | 3181 | 3012 | 0.00 | |||
| 15 | Bg | 1511 | 1431 | 0.00 | |||
| 16 | Bg | 1063 | 1006 | 0.00 | |||
| 17 | Bg | 210 | 199 | 0.00 | |||
| 18 | Bu | 3185 | 3017 | 25.75 | |||
| 19 | Bu | 3075 | 2912 | 36.88 | |||
| 20 | Bu | 1520 | 1439 | 31.93 | |||
| 21 | Bu | 1449 | 1372 | 9.56 | |||
| 22 | Bu | 1159 | 1098 | 1.80 | |||
| 23 | Bu | 1063 | 1006 | 6.73 | |||
| 24 | Bu | 360 | 341 | 13.63 |
| A | B | C |
|---|---|---|
| 1.37283 | 0.14906 | 0.14155 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.378 | 0.500 | 0.000 |
| N2 | -0.378 | -0.500 | 0.000 |
| C3 | -0.378 | 1.752 | 0.000 |
| C4 | 0.378 | -1.752 | 0.000 |
| H5 | -1.455 | 1.569 | 0.000 |
| H6 | 1.455 | -1.569 | 0.000 |
| H7 | -0.079 | 2.321 | 0.883 |
| H8 | -0.079 | 2.321 | -0.883 |
| H9 | 0.079 | -2.321 | 0.883 |
| H10 | 0.079 | -2.321 | -0.883 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2531 | 1.4633 | 2.2518 | 2.1226 | 2.3325 | 2.0753 | 2.0753 | 2.9708 | 2.9708 | N2 | 1.2531 | 2.2518 | 1.4633 | 2.3325 | 2.1226 | 2.9708 | 2.9708 | 2.0753 | 2.0753 | C3 | 1.4633 | 2.2518 | 3.5851 | 1.0924 | 3.7939 | 1.0920 | 1.0920 | 4.1930 | 4.1930 | C4 | 2.2518 | 1.4633 | 3.5851 | 3.7939 | 1.0924 | 4.1930 | 4.1930 | 1.0920 | 1.0920 | H5 | 2.1226 | 2.3325 | 1.0924 | 3.7939 | 4.2804 | 1.7994 | 1.7994 | 4.2744 | 4.2744 | H6 | 2.3325 | 2.1226 | 3.7939 | 1.0924 | 4.2804 | 4.2744 | 4.2744 | 1.7994 | 1.7994 | H7 | 2.0753 | 2.9708 | 1.0920 | 4.1930 | 1.7994 | 4.2744 | 1.7653 | 4.6453 | 4.9694 | H8 | 2.0753 | 2.9708 | 1.0920 | 4.1930 | 1.7994 | 4.2744 | 1.7653 | 4.9694 | 4.6453 | H9 | 2.9708 | 2.0753 | 4.1930 | 1.0920 | 4.2744 | 1.7994 | 4.6453 | 4.9694 | 1.7653 | H10 | 2.9708 | 2.0753 | 4.1930 | 1.0920 | 4.2744 | 1.7994 | 4.9694 | 4.6453 | 1.7653 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.752 | N1 | C3 | H5 | 111.488 | |
| N1 | C3 | H7 | 107.736 | N1 | C3 | H8 | 107.736 | |
| N2 | N1 | C3 | 111.752 | N2 | C4 | H6 | 111.488 | |
| N2 | C4 | H9 | 107.736 | N2 | C4 | H10 | 107.736 | |
| H5 | C3 | H7 | 110.927 | H5 | C3 | H8 | 110.927 | |
| H6 | C4 | H9 | 110.927 | H6 | C4 | H10 | 110.927 | |
| H7 | C3 | H8 | 107.868 | H9 | C4 | H10 | 107.868 |