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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 | -263.507178 |
| Energy at 298.15K | -263.510972 |
| HF Energy | -262.678901 |
| Nuclear repulsion energy | 177.863492 |
| 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 | 3125 | 2947 | 0.00 | |||
| 2 | Ag | 2214 | 2088 | 0.00 | |||
| 3 | Ag | 1534 | 1447 | 0.00 | |||
| 4 | Ag | 1427 | 1346 | 0.00 | |||
| 5 | Ag | 1068 | 1007 | 0.00 | |||
| 6 | Ag | 987 | 931 | 0.00 | |||
| 7 | Ag | 506 | 477 | 0.00 | |||
| 8 | Ag | 213 | 201 | 0.00 | |||
| 9 | Au | 3193 | 3011 | 0.29 | |||
| 10 | Au | 1239 | 1168 | 0.05 | |||
| 11 | Au | 794 | 749 | 3.30 | |||
| 12 | Au | 377 | 356 | 0.12 | |||
| 13 | Au | 79 | 75 | 19.83 | |||
| 14 | Bg | 3177 | 2995 | 0.00 | |||
| 15 | Bg | 1351 | 1274 | 0.00 | |||
| 16 | Bg | 1071 | 1010 | 0.00 | |||
| 17 | Bg | 339 | 320 | 0.00 | |||
| 18 | Bu | 3134 | 2955 | 1.86 | |||
| 19 | Bu | 2217 | 2091 | 3.05 | |||
| 20 | Bu | 1539 | 1452 | 14.55 | |||
| 21 | Bu | 1323 | 1248 | 0.99 | |||
| 22 | Bu | 950 | 896 | 4.44 | |||
| 23 | Bu | 507 | 478 | 1.25 | |||
| 24 | Bu | 126 | 119 | 20.86 |
| A | B | C |
|---|---|---|
| 0.84384 | 0.04907 | 0.04719 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.427 | 0.640 | 0.000 |
| C2 | -0.427 | -0.640 | 0.000 |
| C3 | -0.427 | 1.829 | 0.000 |
| C4 | 0.427 | -1.829 | 0.000 |
| N5 | 1.132 | -2.774 | 0.000 |
| N6 | -1.132 | 2.774 | 0.000 |
| H7 | 1.074 | 0.660 | 0.882 |
| H8 | 1.074 | 0.660 | -0.882 |
| H9 | -1.074 | -0.660 | 0.882 |
| H10 | -1.074 | -0.660 | -0.882 |
| C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5388 | 1.4641 | 2.4694 | 3.4863 | 2.6427 | 1.0940 | 1.0940 | 2.1729 | 2.1729 | C2 | 1.5388 | 2.4694 | 1.4641 | 2.6427 | 3.4863 | 2.1729 | 2.1729 | 1.0940 | 1.0940 | C3 | 1.4641 | 2.4694 | 3.7570 | 4.8602 | 1.1787 | 2.0971 | 2.0971 | 2.7192 | 2.7192 | C4 | 2.4694 | 1.4641 | 3.7570 | 1.1787 | 4.8602 | 2.7192 | 2.7192 | 2.0971 | 2.0971 | N5 | 3.4863 | 2.6427 | 4.8602 | 1.1787 | 5.9923 | 3.5463 | 3.5463 | 3.1799 | 3.1799 | N6 | 2.6427 | 3.4863 | 1.1787 | 4.8602 | 5.9923 | 3.1799 | 3.1799 | 3.5463 | 3.5463 | H7 | 1.0940 | 2.1729 | 2.0971 | 2.7192 | 3.5463 | 3.1799 | 1.7638 | 2.5215 | 3.0771 | H8 | 1.0940 | 2.1729 | 2.0971 | 2.7192 | 3.5463 | 3.1799 | 1.7638 | 3.0771 | 2.5215 | H9 | 2.1729 | 1.0940 | 2.7192 | 2.0971 | 3.1799 | 3.5463 | 2.5215 | 3.0771 | 1.7638 | H10 | 2.1729 | 1.0940 | 2.7192 | 2.0971 | 3.1799 | 3.5463 | 3.0771 | 2.5215 | 1.7638 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 110.616 | C1 | C2 | H9 | 110.093 | |
| C1 | C2 | H10 | 110.093 | C1 | C3 | N6 | 178.968 | |
| C2 | C1 | C3 | 110.616 | C2 | C1 | H7 | 110.093 | |
| C2 | C1 | H8 | 110.093 | C2 | C4 | N5 | 178.968 | |
| C3 | C1 | H7 | 109.271 | C3 | C1 | H8 | 109.271 | |
| C4 | C2 | H9 | 109.271 | C4 | C2 | H10 | 109.271 | |
| H7 | C1 | H8 | 107.433 | H9 | C2 | H10 | 107.433 |
Electronic state