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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 | -188.736681 |
| Energy at 298.15K | -188.744093 |
| HF Energy | -188.081982 |
| Nuclear repulsion energy | 119.451831 |
| 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 | 3172 | 3034 | 0.00 | |||
| 2 | Ag | 3065 | 2932 | 0.00 | |||
| 3 | Ag | 1714 | 1640 | 0.00 | |||
| 4 | Ag | 1476 | 1412 | 0.00 | |||
| 5 | Ag | 1422 | 1360 | 0.00 | |||
| 6 | Ag | 1234 | 1181 | 0.00 | |||
| 7 | Ag | 952 | 911 | 0.00 | |||
| 8 | Ag | 607 | 581 | 0.00 | |||
| 9 | Au | 3160 | 3024 | 31.22 | |||
| 10 | Au | 1481 | 1417 | 11.17 | |||
| 11 | Au | 1139 | 1090 | 2.68 | |||
| 12 | Au | 292 | 279 | 5.42 | |||
| 13 | Au | 150 | 143 | 1.58 | |||
| 14 | Bg | 3161 | 3024 | 0.00 | |||
| 15 | Bg | 1480 | 1416 | 0.00 | |||
| 16 | Bg | 1044 | 999 | 0.00 | |||
| 17 | Bg | 209 | 200 | 0.00 | |||
| 18 | Bu | 3172 | 3034 | 30.09 | |||
| 19 | Bu | 3064 | 2932 | 44.19 | |||
| 20 | Bu | 1481 | 1417 | 19.55 | |||
| 21 | Bu | 1422 | 1360 | 0.77 | |||
| 22 | Bu | 1140 | 1091 | 2.20 | |||
| 23 | Bu | 1064 | 1018 | 5.59 | |||
| 24 | Bu | 359 | 344 | 12.44 |
| A | B | C |
|---|---|---|
| 1.36222 | 0.14805 | 0.14067 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.378 | 0.495 | 0.000 |
| N2 | -0.378 | -0.495 | 0.000 |
| C3 | -0.378 | 1.757 | 0.000 |
| C4 | 0.378 | -1.757 | 0.000 |
| H5 | -1.468 | 1.584 | 0.000 |
| H6 | 1.468 | -1.584 | 0.000 |
| H7 | -0.076 | 2.336 | 0.891 |
| H8 | -0.076 | 2.336 | -0.891 |
| H9 | 0.076 | -2.336 | 0.891 |
| H10 | 0.076 | -2.336 | -0.891 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2461 | 1.4712 | 2.2527 | 2.1436 | 2.3482 | 2.0944 | 2.0944 | 2.9830 | 2.9830 | N2 | 1.2461 | 2.2527 | 1.4712 | 2.3482 | 2.1436 | 2.9830 | 2.9830 | 2.0944 | 2.0944 | C3 | 1.4712 | 2.2527 | 3.5951 | 1.1040 | 3.8179 | 1.1041 | 1.1041 | 4.2133 | 4.2133 | C4 | 2.2527 | 1.4712 | 3.5951 | 3.8179 | 1.1040 | 4.2133 | 4.2133 | 1.1041 | 1.1041 | H5 | 2.1436 | 2.3482 | 1.1040 | 3.8179 | 4.3203 | 1.8155 | 1.8155 | 4.3064 | 4.3064 | H6 | 2.3482 | 2.1436 | 3.8179 | 1.1040 | 4.3203 | 4.3064 | 4.3064 | 1.8155 | 1.8155 | H7 | 2.0944 | 2.9830 | 1.1041 | 4.2133 | 1.8155 | 4.3064 | 1.7818 | 4.6736 | 5.0018 | H8 | 2.0944 | 2.9830 | 1.1041 | 4.2133 | 1.8155 | 4.3064 | 1.7818 | 5.0018 | 4.6736 | H9 | 2.9830 | 2.0944 | 4.2133 | 1.1041 | 4.3064 | 1.8155 | 4.6736 | 5.0018 | 1.7818 | H10 | 2.9830 | 2.0944 | 4.2133 | 1.1041 | 4.3064 | 1.8155 | 5.0018 | 4.6736 | 1.7818 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.730 | N1 | C3 | H5 | 111.905 | |
| N1 | C3 | H7 | 107.986 | N1 | C3 | H8 | 107.986 | |
| N2 | N1 | C3 | 111.730 | N2 | C4 | H6 | 111.905 | |
| N2 | C4 | H9 | 107.986 | N2 | C4 | H10 | 107.986 | |
| H5 | C3 | H7 | 110.613 | H5 | C3 | H8 | 110.613 | |
| H6 | C4 | H9 | 110.613 | H6 | C4 | H10 | 110.613 | |
| H7 | C3 | H8 | 107.581 | H9 | C4 | H10 | 107.581 |