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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 | -187.380909 |
| Energy at 298.15K | -187.388290 |
| HF Energy | -186.994431 |
| Nuclear repulsion energy | 118.011681 |
| 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 | 3203 | 3015 | 0.00 | |||
| 2 | Ag | 3118 | 2935 | 0.00 | |||
| 3 | Ag | 1606 | 1511 | 0.00 | |||
| 4 | Ag | 1540 | 1449 | 0.00 | |||
| 5 | Ag | 1472 | 1386 | 0.00 | |||
| 6 | Ag | 1233 | 1161 | 0.00 | |||
| 7 | Ag | 895 | 843 | 0.00 | |||
| 8 | Ag | 594 | 559 | 0.00 | |||
| 9 | Au | 3191 | 3004 | 31.53 | |||
| 10 | Au | 1596 | 1502 | 13.57 | |||
| 11 | Au | 1185 | 1115 | 0.23 | |||
| 12 | Au | 287 | 270 | 8.40 | |||
| 13 | Au | 152 | 144 | 2.46 | |||
| 14 | Bg | 3191 | 3004 | 0.00 | |||
| 15 | Bg | 1595 | 1501 | 0.00 | |||
| 16 | Bg | 1087 | 1023 | 0.00 | |||
| 17 | Bg | 208 | 196 | 0.00 | |||
| 18 | Bu | 3202 | 3014 | 26.36 | |||
| 19 | Bu | 3114 | 2932 | 28.95 | |||
| 20 | Bu | 1595 | 1501 | 19.02 | |||
| 21 | Bu | 1493 | 1405 | 4.00 | |||
| 22 | Bu | 1193 | 1123 | 0.43 | |||
| 23 | Bu | 978 | 920 | 1.40 | |||
| 24 | Bu | 345 | 324 | 16.32 |
| A | B | C |
|---|---|---|
| 1.35421 | 0.14296 | 0.13592 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.384 | 0.503 | 0.000 |
| N2 | -0.384 | -0.503 | 0.000 |
| C3 | -0.384 | 1.795 | 0.000 |
| C4 | 0.384 | -1.795 | 0.000 |
| H5 | -1.459 | 1.610 | 0.000 |
| H6 | 1.459 | -1.610 | 0.000 |
| H7 | -0.086 | 2.356 | 0.887 |
| H8 | -0.086 | 2.356 | -0.887 |
| H9 | 0.086 | -2.356 | 0.887 |
| H10 | 0.086 | -2.356 | -0.887 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2656 | 1.5032 | 2.2981 | 2.1497 | 2.3705 | 2.1078 | 2.1078 | 3.0085 | 3.0085 | N2 | 1.2656 | 2.2981 | 1.5032 | 2.3705 | 2.1497 | 3.0085 | 3.0085 | 2.1078 | 2.1078 | C3 | 1.5032 | 2.2981 | 3.6716 | 1.0905 | 3.8718 | 1.0909 | 1.0909 | 4.2712 | 4.2712 | C4 | 2.2981 | 1.5032 | 3.6716 | 3.8718 | 1.0905 | 4.2712 | 4.2712 | 1.0909 | 1.0909 | H5 | 2.1497 | 2.3705 | 1.0905 | 3.8718 | 4.3450 | 1.7965 | 1.7965 | 4.3481 | 4.3481 | H6 | 2.3705 | 2.1497 | 3.8718 | 1.0905 | 4.3450 | 4.3481 | 4.3481 | 1.7965 | 1.7965 | H7 | 2.1078 | 3.0085 | 1.0909 | 4.2712 | 1.7965 | 4.3481 | 1.7736 | 4.7160 | 5.0385 | H8 | 2.1078 | 3.0085 | 1.0909 | 4.2712 | 1.7965 | 4.3481 | 1.7736 | 5.0385 | 4.7160 | H9 | 3.0085 | 2.1078 | 4.2712 | 1.0909 | 4.3481 | 1.7965 | 4.7160 | 5.0385 | 1.7736 | H10 | 3.0085 | 2.1078 | 4.2712 | 1.0909 | 4.3481 | 1.7965 | 5.0385 | 4.7160 | 1.7736 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.912 | N1 | C3 | H5 | 110.948 | |
| N1 | C3 | H7 | 107.627 | N1 | C3 | H8 | 107.627 | |
| N2 | N1 | C3 | 111.912 | N2 | C4 | H6 | 110.948 | |
| N2 | C4 | H9 | 107.627 | N2 | C4 | H10 | 107.627 | |
| H5 | C3 | H7 | 110.877 | H5 | C3 | H8 | 110.877 | |
| H6 | C4 | H9 | 110.877 | H6 | C4 | H10 | 110.877 | |
| H7 | C3 | H8 | 108.759 | H9 | C4 | H10 | 108.759 |