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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 | -188.382848 |
| Energy at 298.15K | -188.390178 |
| HF Energy | -187.959239 |
| Nuclear repulsion energy | 117.291215 |
| 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 | 3009 | 0.00 | |||
| 2 | Ag | 3063 | 2910 | 0.00 | |||
| 3 | Ag | 1555 | 1478 | 0.00 | |||
| 4 | Ag | 1489 | 1415 | 0.00 | |||
| 5 | Ag | 1386 | 1317 | 0.00 | |||
| 6 | Ag | 1202 | 1142 | 0.00 | |||
| 7 | Ag | 891 | 847 | 0.00 | |||
| 8 | Ag | 578 | 549 | 0.00 | |||
| 9 | Au | 3170 | 3012 | 29.74 | |||
| 10 | Au | 1548 | 1471 | 14.95 | |||
| 11 | Au | 1170 | 1112 | 0.71 | |||
| 12 | Au | 283 | 269 | 9.08 | |||
| 13 | Au | 152 | 144 | 2.40 | |||
| 14 | Bg | 3170 | 3012 | 0.00 | |||
| 15 | Bg | 1548 | 1471 | 0.00 | |||
| 16 | Bg | 1074 | 1020 | 0.00 | |||
| 17 | Bg | 207 | 197 | 0.00 | |||
| 18 | Bu | 3167 | 3009 | 29.92 | |||
| 19 | Bu | 3062 | 2909 | 34.70 | |||
| 20 | Bu | 1551 | 1474 | 20.33 | |||
| 21 | Bu | 1477 | 1403 | 5.46 | |||
| 22 | Bu | 1170 | 1111 | 0.44 | |||
| 23 | Bu | 992 | 943 | 1.79 | |||
| 24 | Bu | 337 | 320 | 15.20 |
| A | B | C |
|---|---|---|
| 1.33418 | 0.14149 | 0.13445 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.386 | 0.519 | 0.000 |
| N2 | -0.386 | -0.519 | 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 | 1.2943 | 1.4959 | 2.3204 | 2.1556 | 2.3963 | 2.1049 | 2.1049 | 3.0355 | 3.0355 | N2 | 1.2943 | 2.3204 | 1.4959 | 2.3963 | 2.1556 | 3.0355 | 3.0355 | 2.1049 | 2.1049 | C3 | 1.4959 | 2.3204 | 3.6836 | 1.0981 | 3.8897 | 1.0965 | 1.0965 | 4.2883 | 4.2883 | C4 | 2.3204 | 1.4959 | 3.6836 | 3.8897 | 1.0981 | 4.2883 | 4.2883 | 1.0965 | 1.0965 | H5 | 2.1556 | 2.3963 | 1.0981 | 3.8897 | 4.3707 | 1.8057 | 1.8057 | 4.3702 | 4.3702 | H6 | 2.3963 | 2.1556 | 3.8897 | 1.0981 | 4.3707 | 4.3702 | 4.3702 | 1.8057 | 1.8057 | H7 | 2.1049 | 3.0355 | 1.0965 | 4.2883 | 1.8057 | 4.3702 | 1.7807 | 4.7375 | 5.0611 | H8 | 2.1049 | 3.0355 | 1.0965 | 4.2883 | 1.8057 | 4.3702 | 1.7807 | 5.0611 | 4.7375 | H9 | 3.0355 | 2.1049 | 4.2883 | 1.0965 | 4.3702 | 1.8057 | 4.7375 | 5.0611 | 1.7807 | H10 | 3.0355 | 2.1049 | 4.2883 | 1.0965 | 4.3702 | 1.8057 | 5.0611 | 4.7375 | 1.7807 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.334 | N1 | C3 | H5 | 111.483 | |
| N1 | C3 | H7 | 107.582 | N1 | C3 | H8 | 107.582 | |
| N2 | N1 | C3 | 112.334 | N2 | C4 | H6 | 111.483 | |
| N2 | C4 | H9 | 107.582 | N2 | C4 | H10 | 107.582 | |
| H5 | C3 | H7 | 110.735 | H5 | C3 | H8 | 110.735 | |
| H6 | C4 | H9 | 110.735 | H6 | C4 | H10 | 110.735 | |
| H7 | C3 | H8 | 108.587 | H9 | C4 | H10 | 108.587 |