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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 | -187.377963 |
| Energy at 298.15K | -187.385344 |
| HF Energy | -186.994666 |
| Nuclear repulsion energy | 118.116758 |
| 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 | 3208 | 2985 | 0.00 | |||
| 2 | Ag | 3122 | 2905 | 0.00 | |||
| 3 | Ag | 1609 | 1497 | 0.00 | |||
| 4 | Ag | 1547 | 1440 | 0.00 | |||
| 5 | Ag | 1479 | 1376 | 0.00 | |||
| 6 | Ag | 1237 | 1151 | 0.00 | |||
| 7 | Ag | 900 | 837 | 0.00 | |||
| 8 | Ag | 597 | 555 | 0.00 | |||
| 9 | Au | 3196 | 2974 | 30.98 | |||
| 10 | Au | 1597 | 1486 | 13.83 | |||
| 11 | Au | 1187 | 1104 | 0.22 | |||
| 12 | Au | 287 | 267 | 8.41 | |||
| 13 | Au | 153 | 142 | 2.44 | |||
| 14 | Bg | 3196 | 2974 | 0.00 | |||
| 15 | Bg | 1596 | 1485 | 0.00 | |||
| 16 | Bg | 1089 | 1013 | 0.00 | |||
| 17 | Bg | 209 | 194 | 0.00 | |||
| 18 | Bu | 3207 | 2984 | 26.22 | |||
| 19 | Bu | 3119 | 2903 | 27.40 | |||
| 20 | Bu | 1596 | 1485 | 18.99 | |||
| 21 | Bu | 1496 | 1392 | 4.05 | |||
| 22 | Bu | 1195 | 1112 | 0.45 | |||
| 23 | Bu | 984 | 915 | 1.34 | |||
| 24 | Bu | 346 | 322 | 16.40 |
| A | B | C |
|---|---|---|
| 1.35757 | 0.14319 | 0.13616 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.383 | 0.502 | 0.000 |
| N2 | -0.383 | -0.502 | 0.000 |
| C3 | -0.383 | 1.794 | 0.000 |
| C4 | 0.383 | -1.794 | 0.000 |
| H5 | -1.458 | 1.610 | 0.000 |
| H6 | 1.458 | -1.610 | 0.000 |
| H7 | -0.085 | 2.355 | 0.887 |
| H8 | -0.085 | 2.355 | -0.887 |
| H9 | 0.085 | -2.355 | 0.887 |
| H10 | 0.085 | -2.355 | -0.887 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2636 | 1.5016 | 2.2960 | 2.1486 | 2.3699 | 2.1066 | 2.1066 | 3.0064 | 3.0064 | N2 | 1.2636 | 2.2960 | 1.5016 | 2.3699 | 2.1486 | 3.0064 | 3.0064 | 2.1066 | 2.1066 | C3 | 1.5016 | 2.2960 | 3.6682 | 1.0904 | 3.8696 | 1.0908 | 1.0908 | 4.2681 | 4.2681 | C4 | 2.2960 | 1.5016 | 3.6682 | 3.8696 | 1.0904 | 4.2681 | 4.2681 | 1.0908 | 1.0908 | H5 | 2.1486 | 2.3699 | 1.0904 | 3.8696 | 4.3439 | 1.7959 | 1.7959 | 4.3460 | 4.3460 | H6 | 2.3699 | 2.1486 | 3.8696 | 1.0904 | 4.3439 | 4.3460 | 4.3460 | 1.7959 | 1.7959 | H7 | 2.1066 | 3.0064 | 1.0908 | 4.2681 | 1.7959 | 4.3460 | 1.7731 | 4.7130 | 5.0355 | H8 | 2.1066 | 3.0064 | 1.0908 | 4.2681 | 1.7959 | 4.3460 | 1.7731 | 5.0355 | 4.7130 | H9 | 3.0064 | 2.1066 | 4.2681 | 1.0908 | 4.3460 | 1.7959 | 4.7130 | 5.0355 | 1.7731 | H10 | 3.0064 | 2.1066 | 4.2681 | 1.0908 | 4.3460 | 1.7959 | 5.0355 | 4.7130 | 1.7731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.979 | N1 | C3 | H5 | 110.984 | |
| N1 | C3 | H7 | 107.647 | N1 | C3 | H8 | 107.647 | |
| N2 | N1 | C3 | 111.979 | N2 | C4 | H6 | 110.984 | |
| N2 | C4 | H9 | 107.647 | N2 | C4 | H10 | 107.647 | |
| H5 | C3 | H7 | 110.849 | H5 | C3 | H8 | 110.849 | |
| H6 | C4 | H9 | 110.849 | H6 | C4 | H10 | 110.849 | |
| H7 | C3 | H8 | 108.739 | H9 | C4 | H10 | 108.739 |