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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 | -189.150061 |
| Energy at 298.15K | -189.157485 |
| HF Energy | -188.911819 |
| Nuclear repulsion energy | 119.959992 |
| 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 | 3141 | 3141 | 0.00 | |||
| 2 | Ag | 3046 | 3046 | 0.00 | |||
| 3 | Ag | 1638 | 1638 | 0.00 | |||
| 4 | Ag | 1485 | 1485 | 0.00 | |||
| 5 | Ag | 1420 | 1420 | 0.00 | |||
| 6 | Ag | 1222 | 1222 | 0.00 | |||
| 7 | Ag | 937 | 937 | 0.00 | |||
| 8 | Ag | 600 | 600 | 0.00 | |||
| 9 | Au | 3132 | 3132 | 30.14 | |||
| 10 | Au | 1489 | 1489 | 15.96 | |||
| 11 | Au | 1147 | 1147 | 2.38 | |||
| 12 | Au | 291 | 291 | 5.78 | |||
| 13 | Au | 156 | 156 | 2.22 | |||
| 14 | Bg | 3132 | 3132 | 0.00 | |||
| 15 | Bg | 1489 | 1489 | 0.00 | |||
| 16 | Bg | 1051 | 1051 | 0.00 | |||
| 17 | Bg | 221 | 221 | 0.00 | |||
| 18 | Bu | 3141 | 3141 | 33.76 | |||
| 19 | Bu | 3045 | 3045 | 49.73 | |||
| 20 | Bu | 1493 | 1493 | 30.08 | |||
| 21 | Bu | 1425 | 1425 | 3.01 | |||
| 22 | Bu | 1147 | 1147 | 2.01 | |||
| 23 | Bu | 1034 | 1034 | 8.44 | |||
| 24 | Bu | 354 | 354 | 13.71 |
| A | B | C |
|---|---|---|
| 1.39220 | 0.14845 | 0.14118 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.373 | 0.497 | 0.000 |
| N2 | -0.373 | -0.497 | 0.000 |
| C3 | -0.373 | 1.757 | 0.000 |
| C4 | 0.373 | -1.757 | 0.000 |
| H5 | -1.452 | 1.588 | 0.000 |
| H6 | 1.452 | -1.588 | 0.000 |
| H7 | -0.069 | 2.326 | 0.881 |
| H8 | -0.069 | 2.326 | -0.881 |
| H9 | 0.069 | -2.326 | 0.881 |
| H10 | 0.069 | -2.326 | -0.881 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2425 | 1.4649 | 2.2536 | 2.1270 | 2.3472 | 2.0782 | 2.0782 | 2.9726 | 2.9726 | N2 | 1.2425 | 2.2536 | 1.4649 | 2.3472 | 2.1270 | 2.9726 | 2.9726 | 2.0782 | 2.0782 | C3 | 1.4649 | 2.2536 | 3.5925 | 1.0924 | 3.8106 | 1.0921 | 1.0921 | 4.2004 | 4.2004 | C4 | 2.2536 | 1.4649 | 3.5925 | 3.8106 | 1.0924 | 4.2004 | 4.2004 | 1.0921 | 1.0921 | H5 | 2.1270 | 2.3472 | 1.0924 | 3.8106 | 4.3038 | 1.7987 | 1.7987 | 4.2906 | 4.2906 | H6 | 2.3472 | 2.1270 | 3.8106 | 1.0924 | 4.3038 | 4.2906 | 4.2906 | 1.7987 | 1.7987 | H7 | 2.0782 | 2.9726 | 1.0921 | 4.2004 | 1.7987 | 4.2906 | 1.7622 | 4.6542 | 4.9766 | H8 | 2.0782 | 2.9726 | 1.0921 | 4.2004 | 1.7987 | 4.2906 | 1.7622 | 4.9766 | 4.6542 | H9 | 2.9726 | 2.0782 | 4.2004 | 1.0921 | 4.2906 | 1.7987 | 4.6542 | 4.9766 | 1.7622 | H10 | 2.9726 | 2.0782 | 4.2004 | 1.0921 | 4.2906 | 1.7987 | 4.9766 | 4.6542 | 1.7622 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.435 | N1 | C3 | H5 | 111.724 | |
| N1 | C3 | H7 | 107.839 | N1 | C3 | H8 | 107.839 | |
| N2 | N1 | C3 | 112.435 | N2 | C4 | H6 | 111.724 | |
| N2 | C4 | H9 | 107.839 | N2 | C4 | H10 | 107.839 | |
| H5 | C3 | H7 | 110.852 | H5 | C3 | H8 | 110.852 | |
| H6 | C4 | H9 | 110.852 | H6 | C4 | H10 | 110.852 | |
| H7 | C3 | H8 | 107.566 | H9 | C4 | H10 | 107.566 |