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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 | -188.805417 |
| Energy at 298.15K | -188.812842 |
| HF Energy | -188.114397 |
| Nuclear repulsion energy | 119.762665 |
| 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 | 3148 | 3003 | 0.00 | |||
| 2 | Ag | 3052 | 2912 | 0.00 | |||
| 3 | Ag | 1687 | 1610 | 0.00 | |||
| 4 | Ag | 1499 | 1430 | 0.00 | |||
| 5 | Ag | 1441 | 1375 | 0.00 | |||
| 6 | Ag | 1238 | 1181 | 0.00 | |||
| 7 | Ag | 955 | 912 | 0.00 | |||
| 8 | Ag | 607 | 579 | 0.00 | |||
| 9 | Au | 3138 | 2994 | 35.31 | |||
| 10 | Au | 1500 | 1432 | 12.39 | |||
| 11 | Au | 1154 | 1101 | 4.18 | |||
| 12 | Au | 292 | 278 | 5.34 | |||
| 13 | Au | 148 | 142 | 1.48 | |||
| 14 | Bg | 3138 | 2994 | 0.00 | |||
| 15 | Bg | 1500 | 1431 | 0.00 | |||
| 16 | Bg | 1060 | 1011 | 0.00 | |||
| 17 | Bg | 212 | 202 | 0.00 | |||
| 18 | Bu | 3147 | 3003 | 33.51 | |||
| 19 | Bu | 3051 | 2911 | 48.36 | |||
| 20 | Bu | 1504 | 1435 | 22.85 | |||
| 21 | Bu | 1442 | 1375 | 1.82 | |||
| 22 | Bu | 1157 | 1104 | 3.03 | |||
| 23 | Bu | 1055 | 1007 | 5.63 | |||
| 24 | Bu | 359 | 343 | 12.19 |
| A | B | C |
|---|---|---|
| 1.37883 | 0.14829 | 0.14097 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.376 | 0.495 | 0.000 |
| N2 | -0.376 | -0.495 | 0.000 |
| C3 | -0.376 | 1.758 | 0.000 |
| C4 | 0.376 | -1.758 | 0.000 |
| H5 | -1.457 | 1.582 | 0.000 |
| H6 | 1.457 | -1.582 | 0.000 |
| H7 | -0.075 | 2.328 | 0.886 |
| H8 | -0.075 | 2.328 | -0.886 |
| H9 | 0.075 | -2.328 | 0.886 |
| H10 | 0.075 | -2.328 | -0.886 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2426 | 1.4704 | 2.2528 | 2.1314 | 2.3414 | 2.0851 | 2.0851 | 2.9733 | 2.9733 | N2 | 1.2426 | 2.2528 | 1.4704 | 2.3414 | 2.1314 | 2.9733 | 2.9733 | 2.0851 | 2.0851 | C3 | 1.4704 | 2.2528 | 3.5959 | 1.0953 | 3.8103 | 1.0953 | 1.0953 | 4.2050 | 4.2050 | C4 | 2.2528 | 1.4704 | 3.5959 | 3.8103 | 1.0953 | 4.2050 | 4.2050 | 1.0953 | 1.0953 | H5 | 2.1314 | 2.3414 | 1.0953 | 3.8103 | 4.3018 | 1.8031 | 1.8031 | 4.2916 | 4.2916 | H6 | 2.3414 | 2.1314 | 3.8103 | 1.0953 | 4.3018 | 4.2916 | 4.2916 | 1.8031 | 1.8031 | H7 | 2.0851 | 2.9733 | 1.0953 | 4.2050 | 1.8031 | 4.2916 | 1.7717 | 4.6576 | 4.9832 | H8 | 2.0851 | 2.9733 | 1.0953 | 4.2050 | 1.8031 | 4.2916 | 1.7717 | 4.9832 | 4.6576 | H9 | 2.9733 | 2.0851 | 4.2050 | 1.0953 | 4.2916 | 1.8031 | 4.6576 | 4.9832 | 1.7717 | H10 | 2.9733 | 2.0851 | 4.2050 | 1.0953 | 4.2916 | 1.8031 | 4.9832 | 4.6576 | 1.7717 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.003 | N1 | C3 | H5 | 111.511 | |
| N1 | C3 | H7 | 107.826 | N1 | C3 | H8 | 107.826 | |
| N2 | N1 | C3 | 112.003 | N2 | C4 | H6 | 111.511 | |
| N2 | C4 | H9 | 107.826 | N2 | C4 | H10 | 107.826 | |
| H5 | C3 | H7 | 110.790 | H5 | C3 | H8 | 110.790 | |
| H6 | C4 | H9 | 110.790 | H6 | C4 | H10 | 110.790 | |
| H7 | C3 | H8 | 107.952 | H9 | C4 | H10 | 107.952 |