| |
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 | -377.497557 |
| Energy at 298.15K | -377.501642 |
| HF Energy | -376.433047 |
| Nuclear repulsion energy | 232.330746 |
| 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 | 3636 | 3524 | 0.00 | |||
| 2 | Ag | 1783 | 1728 | 0.00 | |||
| 3 | Ag | 1454 | 1409 | 0.00 | |||
| 4 | Ag | 1227 | 1189 | 0.00 | |||
| 5 | Ag | 824 | 799 | 0.00 | |||
| 6 | Ag | 561 | 544 | 0.00 | |||
| 7 | Ag | 405 | 392 | 0.00 | |||
| 8 | Au | 701 | 679 | 173.26 | |||
| 9 | Au | 463 | 449 | 50.69 | |||
| 10 | Au | 124 | 120 | 5.52 | |||
| 11 | Bg | 828 | 803 | 0.00 | |||
| 12 | Bg | 694 | 672 | 0.00 | |||
| 13 | Bu | 3640 | 3528 | 265.70 | |||
| 14 | Bu | 1811 | 1756 | 392.99 | |||
| 15 | Bu | 1334 | 1293 | 754.50 | |||
| 16 | Bu | 1196 | 1160 | 22.62 | |||
| 17 | Bu | 658 | 638 | 21.43 | |||
| 18 | Bu | 259 | 251 | 50.45 |
| A | B | C |
|---|---|---|
| 0.19043 | 0.12633 | 0.07595 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.052 | 0.768 | 0.000 |
| C2 | 0.052 | -0.768 | 0.000 |
| O3 | 1.133 | 1.384 | 0.000 |
| O4 | -1.133 | -1.384 | 0.000 |
| O5 | -1.133 | 1.333 | 0.000 |
| O6 | 1.133 | -1.333 | 0.000 |
| H7 | 1.809 | 0.675 | 0.000 |
| H8 | -1.809 | -0.675 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5389 | 1.3358 | 2.4075 | 1.2197 | 2.4123 | 1.8632 | 2.2725 | C2 | 1.5389 | 2.4075 | 1.3358 | 2.4123 | 1.2197 | 2.2725 | 1.8632 | O3 | 1.3358 | 2.4075 | 3.5768 | 2.2663 | 2.7172 | 0.9795 | 3.5901 | O4 | 2.4075 | 1.3358 | 3.5768 | 2.7172 | 2.2663 | 3.5901 | 0.9795 | O5 | 1.2197 | 2.4123 | 2.2663 | 2.7172 | 3.4993 | 3.0143 | 2.1186 | O6 | 2.4123 | 1.2197 | 2.7172 | 2.2663 | 3.4993 | 2.1186 | 3.0143 | H7 | 1.8632 | 2.2725 | 0.9795 | 3.5901 | 3.0143 | 2.1186 | 3.8605 | H8 | 2.2725 | 1.8632 | 3.5901 | 0.9795 | 2.1186 | 3.0143 | 3.8605 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.565 | C1 | C2 | O6 | 121.538 | |
| C1 | O3 | H7 | 106.144 | C2 | C1 | O3 | 113.565 | |
| C2 | C1 | O5 | 121.538 | C2 | O4 | H8 | 106.144 | |
| O3 | C1 | O5 | 124.897 | O4 | C2 | O6 | 124.897 |