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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 | -378.512659 |
| Energy at 298.15K | -378.518462 |
| HF Energy | -377.541224 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 232.397003 |
| 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 | 3286 | 3099 | 0.00 | |||
| 2 | Ag | 3180 | 2999 | 0.00 | |||
| 3 | Ag | 1770 | 1669 | 0.00 | |||
| 4 | Ag | 1489 | 1404 | 0.00 | |||
| 5 | Ag | 1437 | 1355 | 0.00 | |||
| 6 | Ag | 1265 | 1193 | 0.00 | |||
| 7 | Ag | 678 | 640 | 0.00 | |||
| 8 | Ag | 204 | 193 | 0.00 | |||
| 9 | Ag | 167 | 158 | 0.00 | |||
| 10 | Au | 1110 | 1047 | 57.09 | |||
| 11 | Au | 965 | 910 | 246.32 | |||
| 12 | Au | 173 | 163 | 5.70 | |||
| 13 | Au | 71 | 67 | 1.78 | |||
| 14 | Bg | 1090 | 1028 | 0.00 | |||
| 15 | Bg | 936 | 883 | 0.00 | |||
| 16 | Bg | 267 | 252 | 0.00 | |||
| 17 | Bu | 3371 | 3179 | 1708.63 | |||
| 18 | Bu | 3176 | 2995 | 244.27 | |||
| 19 | Bu | 1821 | 1717 | 650.96 | |||
| 20 | Bu | 1469 | 1386 | 1.47 | |||
| 21 | Bu | 1421 | 1340 | 43.22 | |||
| 22 | Bu | 1266 | 1194 | 365.38 | |||
| 23 | Bu | 701 | 661 | 53.16 | |||
| 24 | Bu | 263 | 248 | 48.18 |
| A | B | C |
|---|---|---|
| 0.19867 | 0.07257 | 0.05315 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.587 | -1.125 | 0.000 |
| C2 | -1.587 | 1.125 | 0.000 |
| O3 | 1.587 | 0.098 | 0.000 |
| O4 | -1.587 | -0.098 | 0.000 |
| O5 | 0.525 | -1.914 | 0.000 |
| O6 | -0.525 | 1.914 | 0.000 |
| H7 | 2.512 | -1.717 | 0.000 |
| H8 | -2.512 | 1.717 | 0.000 |
| H9 | 0.297 | 1.361 | 0.000 |
| H10 | -0.297 | -1.361 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.8907 | 1.2226 | 3.3364 | 1.3233 | 3.7008 | 1.0981 | 4.9878 | 2.8004 | 1.8992 | C2 | 3.8907 | 3.3364 | 1.2226 | 3.7008 | 1.3233 | 4.9878 | 1.0981 | 1.8992 | 2.8004 | O3 | 1.2226 | 3.3364 | 3.1804 | 2.2750 | 2.7857 | 2.0368 | 4.4073 | 1.8053 | 2.3831 | O4 | 3.3364 | 1.2226 | 3.1804 | 2.7857 | 2.2750 | 4.4073 | 2.0368 | 2.3831 | 1.8053 | O5 | 1.3233 | 3.7008 | 2.2750 | 2.7857 | 3.9695 | 1.9966 | 4.7336 | 3.2828 | 0.9911 | O6 | 3.7008 | 1.3233 | 2.7857 | 2.2750 | 3.9695 | 4.7336 | 1.9966 | 0.9911 | 3.2828 | H7 | 1.0981 | 4.9878 | 2.0368 | 4.4073 | 1.9966 | 4.7336 | 6.0853 | 3.7917 | 2.8317 | H8 | 4.9878 | 1.0981 | 4.4073 | 2.0368 | 4.7336 | 1.9966 | 6.0853 | 2.8317 | 3.7917 | H9 | 2.8004 | 1.8992 | 1.8053 | 2.3831 | 3.2828 | 0.9911 | 3.7917 | 2.8317 | 2.7859 | H10 | 1.8992 | 2.8004 | 2.3831 | 1.8053 | 0.9911 | 3.2828 | 2.8317 | 3.7917 | 2.7859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 134.398 | C1 | O5 | H10 | 109.456 | |
| C2 | O4 | H10 | 134.398 | C2 | O6 | H9 | 109.456 | |
| O3 | C1 | O5 | 126.614 | O3 | C1 | H7 | 122.636 | |
| O3 | H9 | O6 | 169.533 | O4 | C2 | O6 | 126.614 | |
| O4 | C2 | H8 | 122.636 | O4 | H10 | O5 | 169.533 | |
| O5 | C1 | H7 | 110.751 | O6 | C2 | H8 | 110.751 |