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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 | -378.571129 |
| Energy at 298.15K | -378.576994 |
| HF Energy | -377.558307 |
| Counterpoise corrected energy | -378.571129 |
| CP Energy at 298.15K | -378.576994 |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 234.258228 |
| 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 | 3291 | 3075 | 0.00 | |||
| 2 | Ag | 3197 | 2987 | 0.00 | |||
| 3 | Ag | 1768 | 1652 | 0.00 | |||
| 4 | Ag | 1502 | 1403 | 0.00 | |||
| 5 | Ag | 1444 | 1349 | 0.00 | |||
| 6 | Ag | 1276 | 1193 | 0.00 | |||
| 7 | Ag | 682 | 637 | 0.00 | |||
| 8 | Ag | 197 | 184 | 0.00 | |||
| 9 | Ag | 169 | 158 | 0.00 | |||
| 10 | Au | 1127 | 1053 | 75.32 | |||
| 11 | Au | 998 | 933 | 204.19 | |||
| 12 | Au | 182 | 170 | 6.83 | |||
| 13 | Au | 73 | 68 | 1.71 | |||
| 14 | Bg | 1100 | 1028 | 0.00 | |||
| 15 | Bg | 976 | 912 | 0.00 | |||
| 16 | Bg | 276 | 258 | 0.00 | |||
| 17 | Bu | 3393 | 3170 | 1953.48 | |||
| 18 | Bu | 3192 | 2982 | 273.41 | |||
| 19 | Bu | 1825 | 1706 | 656.04 | |||
| 20 | Bu | 1475 | 1379 | 0.37 | |||
| 21 | Bu | 1430 | 1336 | 45.68 | |||
| 22 | Bu | 1279 | 1195 | 348.15 | |||
| 23 | Bu | 711 | 664 | 48.65 | |||
| 24 | Bu | 262 | 245 | 58.90 |
| A | B | C |
|---|---|---|
| 0.19922 | 0.07517 | 0.05457 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.641 | -0.986 | 0.000 |
| C2 | -1.641 | 0.986 | 0.000 |
| O3 | 1.641 | 0.243 | 0.000 |
| O4 | -1.641 | -0.243 | 0.000 |
| O5 | 0.584 | -1.774 | 0.000 |
| O6 | -0.584 | 1.774 | 0.000 |
| H7 | 2.566 | -1.563 | 0.000 |
| H8 | -2.566 | 1.563 | 0.000 |
| H9 | 0.242 | 1.221 | 0.000 |
| H10 | -0.242 | -1.221 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.8283 | 1.2286 | 3.3646 | 1.3184 | 3.5452 | 1.0907 | 4.9188 | 2.6129 | 1.8973 | C2 | 3.8283 | 3.3646 | 1.2286 | 3.5452 | 1.3184 | 4.9188 | 1.0907 | 1.8973 | 2.6129 | O3 | 1.2286 | 3.3646 | 3.3173 | 2.2772 | 2.7011 | 2.0294 | 4.4092 | 1.7071 | 2.3849 | O4 | 3.3646 | 1.2286 | 3.3173 | 2.7011 | 2.2772 | 4.4092 | 2.0294 | 2.3849 | 1.7071 | O5 | 1.3184 | 3.5452 | 2.2772 | 2.7011 | 3.7360 | 1.9930 | 4.5895 | 3.0149 | 0.9941 | O6 | 3.5452 | 1.3184 | 2.7011 | 2.2772 | 3.7360 | 4.5895 | 1.9930 | 0.9941 | 3.0149 | H7 | 1.0907 | 4.9188 | 2.0294 | 4.4092 | 1.9930 | 4.5895 | 6.0094 | 3.6270 | 2.8286 | H8 | 4.9188 | 1.0907 | 4.4092 | 2.0294 | 4.5895 | 1.9930 | 6.0094 | 2.8286 | 3.6270 | H9 | 2.6129 | 1.8973 | 1.7071 | 2.3849 | 3.0149 | 0.9941 | 3.6270 | 2.8286 | 2.4897 | H10 | 1.8973 | 2.6129 | 2.3849 | 1.7071 | 0.9941 | 3.0149 | 2.8286 | 3.6270 | 2.4897 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 124.964 | C1 | O5 | H10 | 109.455 | |
| C2 | O4 | H10 | 124.964 | C2 | O6 | H9 | 109.455 | |
| O3 | C1 | O5 | 126.735 | O3 | C1 | H7 | 121.976 | |
| O3 | H9 | O6 | 178.846 | O4 | C2 | O6 | 126.735 | |
| O4 | C2 | H8 | 121.976 | O4 | H10 | O5 | 178.846 | |
| O5 | C1 | H7 | 111.290 | O6 | C2 | H8 | 111.290 |