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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 | -188.751928 |
| Energy at 298.15K | -188.759340 |
| HF Energy | -188.105777 |
| Nuclear repulsion energy | 119.944041 |
| 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 | 3149 | 3007 | 0.00 | |||
| 2 | Ag | 3049 | 2912 | 0.00 | |||
| 3 | Ag | 1717 | 1640 | 0.00 | |||
| 4 | Ag | 1509 | 1441 | 0.00 | |||
| 5 | Ag | 1451 | 1386 | 0.00 | |||
| 6 | Ag | 1245 | 1190 | 0.00 | |||
| 7 | Ag | 964 | 920 | 0.00 | |||
| 8 | Ag | 612 | 584 | 0.00 | |||
| 9 | Au | 3138 | 2997 | 32.40 | |||
| 10 | Au | 1505 | 1437 | 17.56 | |||
| 11 | Au | 1159 | 1107 | 2.28 | |||
| 12 | Au | 294 | 281 | 6.25 | |||
| 13 | Au | 144 | 138 | 1.57 | |||
| 14 | Bg | 3138 | 2997 | 0.00 | |||
| 15 | Bg | 1504 | 1437 | 0.00 | |||
| 16 | Bg | 1066 | 1018 | 0.00 | |||
| 17 | Bg | 205 | 196 | 0.00 | |||
| 18 | Bu | 3148 | 3007 | 31.31 | |||
| 19 | Bu | 3048 | 2911 | 40.18 | |||
| 20 | Bu | 1514 | 1446 | 28.30 | |||
| 21 | Bu | 1454 | 1388 | 6.04 | |||
| 22 | Bu | 1163 | 1110 | 1.87 | |||
| 23 | Bu | 1068 | 1020 | 5.98 | |||
| 24 | Bu | 362 | 346 | 13.23 |
| A | B | C |
|---|---|---|
| 1.38653 | 0.14861 | 0.14133 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.374 | 0.494 | 0.000 |
| N2 | -0.374 | -0.494 | 0.000 |
| C3 | -0.374 | 1.756 | 0.000 |
| C4 | 0.374 | -1.756 | 0.000 |
| H5 | -1.455 | 1.584 | 0.000 |
| H6 | 1.455 | -1.584 | 0.000 |
| H7 | -0.072 | 2.326 | 0.885 |
| H8 | -0.072 | 2.326 | -0.885 |
| H9 | 0.072 | -2.326 | 0.885 |
| H10 | 0.072 | -2.326 | -0.885 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2391 | 1.4672 | 2.2502 | 2.1293 | 2.3423 | 2.0825 | 2.0825 | 2.9706 | 2.9706 | N2 | 1.2391 | 2.2502 | 1.4672 | 2.3423 | 2.1293 | 2.9706 | 2.9706 | 2.0825 | 2.0825 | C3 | 1.4672 | 2.2502 | 3.5912 | 1.0948 | 3.8082 | 1.0950 | 1.0950 | 4.2004 | 4.2004 | C4 | 2.2502 | 1.4672 | 3.5912 | 3.8082 | 1.0948 | 4.2004 | 4.2004 | 1.0950 | 1.0950 | H5 | 2.1293 | 2.3423 | 1.0948 | 3.8082 | 4.3018 | 1.8021 | 1.8021 | 4.2894 | 4.2894 | H6 | 2.3423 | 2.1293 | 3.8082 | 1.0948 | 4.3018 | 4.2894 | 4.2894 | 1.8021 | 1.8021 | H7 | 2.0825 | 2.9706 | 1.0950 | 4.2004 | 1.8021 | 4.2894 | 1.7702 | 4.6534 | 4.9787 | H8 | 2.0825 | 2.9706 | 1.0950 | 4.2004 | 1.8021 | 4.2894 | 1.7702 | 4.9787 | 4.6534 | H9 | 2.9706 | 2.0825 | 4.2004 | 1.0950 | 4.2894 | 1.8021 | 4.6534 | 4.9787 | 1.7702 | H10 | 2.9706 | 2.0825 | 4.2004 | 1.0950 | 4.2894 | 1.8021 | 4.9787 | 4.6534 | 1.7702 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.217 | N1 | C3 | H5 | 111.598 | |
| N1 | C3 | H7 | 107.850 | N1 | C3 | H8 | 107.850 | |
| N2 | N1 | C3 | 112.217 | N2 | C4 | H6 | 111.598 | |
| N2 | C4 | H9 | 107.850 | N2 | C4 | H10 | 107.850 | |
| H5 | C3 | H7 | 110.766 | H5 | C3 | H8 | 110.766 | |
| H6 | C4 | H9 | 110.766 | H6 | C4 | H10 | 110.766 | |
| H7 | C3 | H8 | 107.861 | H9 | C4 | H10 | 107.861 |