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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 | CS | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -298.886443 |
| Energy at 298.15K | -298.891723 |
| HF Energy | -298.627336 |
| Nuclear repulsion energy | 174.009238 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3857 | 3428 | 17.30 | |||
| 2 | A' | 3786 | 3366 | 7.91 | |||
| 3 | A' | 3345 | 2974 | 5.48 | |||
| 4 | A' | 1848 | 1642 | 31.40 | |||
| 5 | A' | 1715 | 1524 | 6.42 | |||
| 6 | A' | 1697 | 1508 | 25.89 | |||
| 7 | A' | 1553 | 1380 | 49.08 | |||
| 8 | A' | 1434 | 1274 | 6.81 | |||
| 9 | A' | 1266 | 1125 | 122.00 | |||
| 10 | A' | 1184 | 1052 | 22.62 | |||
| 11 | A' | 911 | 809 | 6.45 | |||
| 12 | A' | 627 | 557 | 9.93 | |||
| 13 | A' | 433 | 385 | 29.43 | |||
| 14 | A' | 236 | 210 | 8.40 | |||
| 15 | A" | 3445 | 3062 | 5.74 | |||
| 16 | A" | 1305 | 1160 | 0.89 | |||
| 17 | A" | 1089 | 968 | 0.26 | |||
| 18 | A" | 612 | 544 | 91.93 | |||
| 19 | A" | 507 | 451 | 1.44 | |||
| 20 | A" | 404 | 359 | 41.45 | |||
| 21 | A" | 84 | 75 | 5.09 |
| A | B | C |
|---|---|---|
| 0.33505 | 0.12767 | 0.09412 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.677 | -0.885 | 0.000 |
| C2 | 0.000 | 0.533 | 0.000 |
| O3 | -0.907 | 1.608 | 0.000 |
| O4 | 1.255 | 0.656 | 0.000 |
| O5 | 0.377 | -1.895 | 0.000 |
| H6 | -1.329 | -0.985 | 0.899 |
| H7 | -1.329 | -0.985 | -0.899 |
| H8 | 1.198 | -1.287 | 0.000 |
| H9 | -0.282 | 2.412 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5709 | 2.5032 | 2.4710 | 1.4598 | 1.1151 | 1.1151 | 1.9171 | 3.3205 | C2 | 1.5709 | 1.4065 | 1.2609 | 2.4568 | 2.2085 | 2.2085 | 2.1785 | 1.9003 | O3 | 2.5032 | 1.4065 | 2.3621 | 3.7306 | 2.7762 | 2.7762 | 3.5789 | 1.0186 | O4 | 2.4710 | 1.2609 | 2.3621 | 2.6976 | 3.1901 | 3.1901 | 1.9438 | 2.3336 | O5 | 1.4598 | 2.4568 | 3.7306 | 2.6976 | 2.1325 | 2.1325 | 1.0211 | 4.3571 | H6 | 1.1151 | 2.2085 | 2.7762 | 3.1901 | 2.1325 | 1.7978 | 2.6989 | 3.6664 | H7 | 1.1151 | 2.2085 | 2.7762 | 3.1901 | 2.1325 | 1.7978 | 2.6989 | 3.6664 | H8 | 1.9171 | 2.1785 | 3.5789 | 1.9438 | 1.0211 | 2.6989 | 2.6989 | 3.9840 | H9 | 3.3205 | 1.9003 | 1.0186 | 2.3336 | 4.3571 | 3.6664 | 3.6664 | 3.9840 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.325 | C1 | C2 | O4 | 121.127 | |
| C1 | O5 | H8 | 99.688 | C2 | C1 | O5 | 108.258 | |
| C2 | C1 | H6 | 109.441 | C2 | C1 | H7 | 109.441 | |
| C2 | O3 | H9 | 101.997 | O3 | C2 | O4 | 124.548 | |
| O5 | C1 | H6 | 111.123 | O5 | C1 | H7 | 111.123 | |
| H6 | C1 | H7 | 107.436 |