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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 | -188.764846 |
| Energy at 298.15K | -188.772199 |
| HF Energy | -188.079822 |
| Nuclear repulsion energy | 118.952361 |
| 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 | 3145 | 2998 | ||||
| 2 | Ag | 3038 | 2896 | ||||
| 3 | Ag | 1621 | 1545 | ||||
| 4 | Ag | 1460 | 1392 | ||||
| 5 | Ag | 1398 | 1333 | ||||
| 6 | Ag | 1210 | 1153 | ||||
| 7 | Ag | 929 | 886 | ||||
| 8 | Ag | 595 | 567 | ||||
| 9 | Au | 3135 | 2988 | ||||
| 10 | Au | 1468 | 1400 | ||||
| 11 | Au | 1123 | 1070 | ||||
| 12 | Au | 283 | 270 | ||||
| 13 | Au | 145 | 138 | ||||
| 14 | Bg | 3135 | 2988 | ||||
| 15 | Bg | 1468 | 1399 | ||||
| 16 | Bg | 1027 | 979 | ||||
| 17 | Bg | 206 | 196 | ||||
| 18 | Bu | 3145 | 2997 | ||||
| 19 | Bu | 3037 | 2894 | ||||
| 20 | Bu | 1467 | 1398 | ||||
| 21 | Bu | 1398 | 1332 | ||||
| 22 | Bu | 1124 | 1071 | ||||
| 23 | Bu | 1033 | 984 | ||||
| 24 | Bu | 353 | 337 |
| A | B | C |
|---|---|---|
| 1.34122 | 0.14722 | 0.13972 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.383 | 0.499 | 0.000 |
| N2 | -0.383 | -0.499 | 0.000 |
| C3 | -0.383 | 1.762 | 0.000 |
| C4 | 0.383 | -1.762 | 0.000 |
| H5 | -1.474 | 1.580 | 0.000 |
| H6 | 1.474 | -1.580 | 0.000 |
| H7 | -0.083 | 2.342 | 0.893 |
| H8 | -0.083 | 2.342 | -0.893 |
| H9 | 0.083 | -2.342 | 0.893 |
| H10 | 0.083 | -2.342 | -0.893 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2583 | 1.4771 | 2.2609 | 2.1489 | 2.3480 | 2.0997 | 2.0997 | 2.9926 | 2.9926 | N2 | 1.2583 | 2.2609 | 1.4771 | 2.3480 | 2.1489 | 2.9926 | 2.9926 | 2.0997 | 2.0997 | C3 | 1.4771 | 2.2609 | 3.6061 | 1.1060 | 3.8234 | 1.1059 | 1.1059 | 4.2251 | 4.2251 | C4 | 2.2609 | 1.4771 | 3.6061 | 3.8234 | 1.1060 | 4.2251 | 4.2251 | 1.1059 | 1.1059 | H5 | 2.1489 | 2.3480 | 1.1060 | 3.8234 | 4.3219 | 1.8200 | 1.8200 | 4.3127 | 4.3127 | H6 | 2.3480 | 2.1489 | 3.8234 | 1.1060 | 4.3219 | 4.3127 | 4.3127 | 1.8200 | 1.8200 | H7 | 2.0997 | 2.9926 | 1.1059 | 4.2251 | 1.8200 | 4.3127 | 1.7854 | 4.6860 | 5.0145 | H8 | 2.0997 | 2.9926 | 1.1059 | 4.2251 | 1.8200 | 4.3127 | 1.7854 | 5.0145 | 4.6860 | H9 | 2.9926 | 2.0997 | 4.2251 | 1.1059 | 4.3127 | 1.8200 | 4.6860 | 5.0145 | 1.7854 | H10 | 2.9926 | 2.0997 | 4.2251 | 1.1059 | 4.3127 | 1.8200 | 5.0145 | 4.6860 | 1.7854 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.241 | N1 | C3 | H5 | 111.787 | |
| N1 | C3 | H7 | 107.891 | N1 | C3 | H8 | 107.891 | |
| N2 | N1 | C3 | 111.241 | N2 | C4 | H6 | 111.787 | |
| N2 | C4 | H9 | 107.891 | N2 | C4 | H10 | 107.891 | |
| H5 | C3 | H7 | 110.734 | H5 | C3 | H8 | 110.734 | |
| H6 | C4 | H9 | 110.734 | H6 | C4 | H10 | 110.734 | |
| H7 | C3 | H8 | 107.644 | H9 | C4 | H10 | 107.644 |