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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.930791 |
| Energy at 298.15K | -188.938212 |
| HF Energy | -188.140496 |
| Nuclear repulsion energy | 120.301222 |
| 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 | 3155 | 3019 | 0.00 | |||
| 2 | Ag | 3059 | 2927 | 0.00 | |||
| 3 | Ag | 1710 | 1636 | 0.00 | |||
| 4 | Ag | 1503 | 1438 | 0.00 | |||
| 5 | Ag | 1442 | 1380 | 0.00 | |||
| 6 | Ag | 1240 | 1187 | 0.00 | |||
| 7 | Ag | 955 | 914 | 0.00 | |||
| 8 | Ag | 609 | 582 | 0.00 | |||
| 9 | Au | 3145 | 3010 | 20.00 | |||
| 10 | Au | 1505 | 1440 | 15.29 | |||
| 11 | Au | 1158 | 1108 | 2.28 | |||
| 12 | Au | 295 | 283 | 6.43 | |||
| 13 | Au | 145 | 138 | 1.15 | |||
| 14 | Bg | 3146 | 3010 | 0.00 | |||
| 15 | Bg | 1505 | 1441 | 0.00 | |||
| 16 | Bg | 1065 | 1019 | 0.00 | |||
| 17 | Bg | 203 | 194 | 0.00 | |||
| 18 | Bu | 3155 | 3019 | 25.43 | |||
| 19 | Bu | 3058 | 2927 | 40.98 | |||
| 20 | Bu | 1509 | 1444 | 24.78 | |||
| 21 | Bu | 1444 | 1382 | 1.55 | |||
| 22 | Bu | 1155 | 1105 | 1.97 | |||
| 23 | Bu | 1063 | 1018 | 5.21 | |||
| 24 | Bu | 360 | 345 | 14.41 |
| A | B | C |
|---|---|---|
| 1.40746 | 0.14895 | 0.14177 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.370 | 0.493 | 0.000 |
| N2 | -0.370 | -0.493 | 0.000 |
| C3 | -0.370 | 1.755 | 0.000 |
| C4 | 0.370 | -1.755 | 0.000 |
| H5 | -1.448 | 1.590 | 0.000 |
| H6 | 1.448 | -1.590 | 0.000 |
| H7 | -0.067 | 2.321 | 0.880 |
| H8 | -0.067 | 2.321 | -0.880 |
| H9 | 0.067 | -2.321 | 0.880 |
| H10 | 0.067 | -2.321 | -0.880 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2326 | 1.4632 | 2.2478 | 2.1233 | 2.3452 | 2.0760 | 2.0760 | 2.9642 | 2.9642 | N2 | 1.2326 | 2.2478 | 1.4632 | 2.3452 | 2.1233 | 2.9642 | 2.9642 | 2.0760 | 2.0760 | C3 | 1.4632 | 2.2478 | 3.5872 | 1.0900 | 3.8072 | 1.0899 | 1.0899 | 4.1931 | 4.1931 | C4 | 2.2478 | 1.4632 | 3.5872 | 3.8072 | 1.0900 | 4.1931 | 4.1931 | 1.0899 | 1.0899 | H5 | 2.1233 | 2.3452 | 1.0900 | 3.8072 | 4.3008 | 1.7932 | 1.7932 | 4.2859 | 4.2859 | H6 | 2.3452 | 2.1233 | 3.8072 | 1.0900 | 4.3008 | 4.2859 | 4.2859 | 1.7932 | 1.7932 | H7 | 2.0760 | 2.9642 | 1.0899 | 4.1931 | 1.7932 | 4.2859 | 1.7610 | 4.6445 | 4.9671 | H8 | 2.0760 | 2.9642 | 1.0899 | 4.1931 | 1.7932 | 4.2859 | 1.7610 | 4.9671 | 4.6445 | H9 | 2.9642 | 2.0760 | 4.1931 | 1.0899 | 4.2859 | 1.7932 | 4.6445 | 4.9671 | 1.7610 | H10 | 2.9642 | 2.0760 | 4.1931 | 1.0899 | 4.2859 | 1.7932 | 4.9671 | 4.6445 | 1.7610 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.707 | N1 | C3 | H5 | 111.696 | |
| N1 | C3 | H7 | 107.910 | N1 | C3 | H8 | 107.910 | |
| N2 | N1 | C3 | 112.707 | N2 | C4 | H6 | 111.696 | |
| N2 | C4 | H9 | 107.910 | N2 | C4 | H10 | 107.910 | |
| H5 | C3 | H7 | 110.699 | H5 | C3 | H8 | 110.699 | |
| H6 | C4 | H9 | 110.699 | H6 | C4 | H10 | 110.699 | |
| H7 | C3 | H8 | 107.778 | H9 | C4 | H10 | 107.778 |