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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 | -188.377901 |
| Energy at 298.15K | -188.385231 |
| HF Energy | -187.959167 |
| Nuclear repulsion energy | 117.274158 |
| 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 | 3167 | 3030 | 0.00 | |||
| 2 | Ag | 3062 | 2930 | 0.00 | |||
| 3 | Ag | 1555 | 1488 | 0.00 | |||
| 4 | Ag | 1489 | 1424 | 0.00 | |||
| 5 | Ag | 1386 | 1326 | 0.00 | |||
| 6 | Ag | 1202 | 1150 | 0.00 | |||
| 7 | Ag | 891 | 853 | 0.00 | |||
| 8 | Ag | 578 | 553 | 0.00 | |||
| 9 | Au | 3170 | 3033 | 29.91 | |||
| 10 | Au | 1548 | 1481 | 14.90 | |||
| 11 | Au | 1170 | 1119 | 0.72 | |||
| 12 | Au | 283 | 271 | 9.08 | |||
| 13 | Au | 152 | 146 | 2.40 | |||
| 14 | Bg | 3170 | 3033 | 0.00 | |||
| 15 | Bg | 1548 | 1481 | 0.00 | |||
| 16 | Bg | 1074 | 1028 | 0.00 | |||
| 17 | Bg | 207 | 198 | 0.00 | |||
| 18 | Bu | 3166 | 3030 | 30.06 | |||
| 19 | Bu | 3061 | 2929 | 34.82 | |||
| 20 | Bu | 1551 | 1484 | 20.25 | |||
| 21 | Bu | 1476 | 1413 | 5.41 | |||
| 22 | Bu | 1169 | 1119 | 0.44 | |||
| 23 | Bu | 992 | 949 | 1.79 | |||
| 24 | Bu | 337 | 322 | 15.19 |
| A | B | C |
|---|---|---|
| 1.33367 | 0.14145 | 0.13441 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.386 | 0.520 | 0.000 |
| N2 | -0.386 | -0.520 | 0.000 |
| C3 | -0.386 | 1.801 | 0.000 |
| C4 | 0.386 | -1.801 | 0.000 |
| H5 | -1.469 | 1.618 | 0.000 |
| H6 | 1.469 | -1.618 | 0.000 |
| H7 | -0.088 | 2.367 | 0.890 |
| H8 | -0.088 | 2.367 | -0.890 |
| H9 | 0.088 | -2.367 | 0.890 |
| H10 | 0.088 | -2.367 | -0.890 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2945 | 1.4962 | 2.3207 | 2.1559 | 2.3965 | 2.1052 | 2.1052 | 3.0358 | 3.0358 | N2 | 1.2945 | 2.3207 | 1.4962 | 2.3965 | 2.1559 | 3.0358 | 3.0358 | 2.1052 | 2.1052 | C3 | 1.4962 | 2.3207 | 3.6841 | 1.0983 | 3.8902 | 1.0966 | 1.0966 | 4.2888 | 4.2888 | C4 | 2.3207 | 1.4962 | 3.6841 | 3.8902 | 1.0983 | 4.2888 | 4.2888 | 1.0966 | 1.0966 | H5 | 2.1559 | 2.3965 | 1.0983 | 3.8902 | 4.3711 | 1.8060 | 1.8060 | 4.3706 | 4.3706 | H6 | 2.3965 | 2.1559 | 3.8902 | 1.0983 | 4.3711 | 4.3706 | 4.3706 | 1.8060 | 1.8060 | H7 | 2.1052 | 3.0358 | 1.0966 | 4.2888 | 1.8060 | 4.3706 | 1.7810 | 4.7380 | 5.0617 | H8 | 2.1052 | 3.0358 | 1.0966 | 4.2888 | 1.8060 | 4.3706 | 1.7810 | 5.0617 | 4.7380 | H9 | 3.0358 | 2.1052 | 4.2888 | 1.0966 | 4.3706 | 1.8060 | 4.7380 | 5.0617 | 1.7810 | H10 | 3.0358 | 2.1052 | 4.2888 | 1.0966 | 4.3706 | 1.8060 | 5.0617 | 4.7380 | 1.7810 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.328 | N1 | C3 | H5 | 111.476 | |
| N1 | C3 | H7 | 107.576 | N1 | C3 | H8 | 107.576 | |
| N2 | N1 | C3 | 112.328 | N2 | C4 | H6 | 111.476 | |
| N2 | C4 | H9 | 107.576 | N2 | C4 | H10 | 107.576 | |
| H5 | C3 | H7 | 110.741 | H5 | C3 | H8 | 110.741 | |
| H6 | C4 | H9 | 110.741 | H6 | C4 | H10 | 110.741 | |
| H7 | C3 | H8 | 108.596 | H9 | C4 | H10 | 108.596 |