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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -154.102638 |
| Energy at 298.15K | -154.097124 |
| HF Energy | -153.459245 |
| Nuclear repulsion energy | 74.213285 |
| 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' | 3262 | 3262 | 39.84 | |||
| 2 | A' | 3193 | 3193 | 13.49 | |||
| 3 | A' | 3170 | 3170 | 37.23 | |||
| 4 | A' | 1634 | 1634 | 3.66 | |||
| 5 | A' | 1585 | 1585 | 8.46 | |||
| 6 | A' | 1557 | 1557 | 14.69 | |||
| 7 | A' | 1518 | 1518 | 6.88 | |||
| 8 | A' | 1200 | 1200 | 9.20 | |||
| 9 | A' | 1159 | 1159 | 34.07 | |||
| 10 | A' | 959 | 959 | 2.41 | |||
| 11 | A' | 453 | 453 | 6.38 | |||
| 12 | A" | 3274 | 3274 | 46.15 | |||
| 13 | A" | 3205 | 3205 | 17.41 | |||
| 14 | A" | 1620 | 1620 | 1.87 | |||
| 15 | A" | 1372 | 1372 | 0.95 | |||
| 16 | A" | 932 | 932 | 0.23 | |||
| 17 | A" | 282 | 282 | 10.47 | |||
| 18 | A" | 100 | 100 | 16.36 |
| A | B | C |
|---|---|---|
| 1.29505 | 0.31907 | 0.28299 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.048 | -0.574 | 0.000 |
| C2 | 0.000 | 0.532 | 0.000 |
| O3 | -1.302 | 0.057 | 0.000 |
| H4 | 2.052 | -0.154 | 0.000 |
| H5 | 0.940 | -1.203 | 0.881 |
| H6 | 0.940 | -1.203 | -0.881 |
| H7 | 0.098 | 1.178 | 0.874 |
| H8 | 0.098 | 1.178 | -0.874 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5233 | 2.4327 | 1.0888 | 1.0875 | 1.0875 | 2.1762 | 2.1762 | C2 | 1.5233 | 1.3853 | 2.1635 | 2.1604 | 2.1604 | 1.0912 | 1.0912 | O3 | 2.4327 | 1.3853 | 3.3603 | 2.7179 | 2.7179 | 1.9942 | 1.9942 | H4 | 1.0888 | 2.1635 | 3.3603 | 1.7646 | 1.7646 | 2.5211 | 2.5211 | H5 | 1.0875 | 2.1604 | 2.7179 | 1.7646 | 1.7614 | 2.5254 | 3.0750 | H6 | 1.0875 | 2.1604 | 2.7179 | 1.7646 | 1.7614 | 3.0750 | 2.5254 | H7 | 2.1762 | 1.0912 | 1.9942 | 2.5211 | 2.5254 | 3.0750 | 1.7475 | H8 | 2.1762 | 1.0912 | 1.9942 | 2.5211 | 3.0750 | 2.5254 | 1.7475 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 113.434 | C1 | C2 | H7 | 111.613 | |
| C1 | C2 | H8 | 111.613 | C2 | C1 | H4 | 110.739 | |
| C2 | C1 | H5 | 110.572 | C2 | C1 | H6 | 110.572 | |
| O3 | C2 | H7 | 106.674 | O3 | C2 | H8 | 106.674 | |
| H4 | C1 | H5 | 108.356 | H4 | C1 | H6 | 108.356 | |
| H5 | C1 | H6 | 108.158 | H7 | C2 | H8 | 106.402 |