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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.912823 |
| Energy at 298.15K | |
| HF Energy | -153.455998 |
| Nuclear repulsion energy | 74.634170 |
| 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' | 3859 | 3859 | ||||
| 2 | A' | 3264 | 3264 | ||||
| 3 | A' | 3100 | 3100 | ||||
| 4 | A' | 1572 | 1572 | ||||
| 5 | A' | 1534 | 1534 | ||||
| 6 | A' | 1452 | 1452 | ||||
| 7 | A' | 1236 | 1236 | ||||
| 8 | A' | 1083 | 1083 | ||||
| 9 | A' | 998 | 998 | ||||
| 10 | A' | 631 | 631 | ||||
| 11 | A' | 388 | 388 | ||||
| 12 | A" | 3385 | 3385 | ||||
| 13 | A" | 3155 | 3155 | ||||
| 14 | A" | 1317 | 1317 | ||||
| 15 | A" | 1198 | 1198 | ||||
| 16 | A" | 831 | 831 | ||||
| 17 | A" | 235 | 235 | ||||
| 18 | A" | 57i | 57i |
| A | B | C |
|---|---|---|
| 1.24623 | 0.32892 | 0.28990 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.107 | -0.386 | 0.000 |
| C2 | 0.000 | 0.546 | 0.000 |
| C3 | 1.261 | -0.238 | 0.000 |
| H4 | -1.927 | 0.125 | 0.000 |
| H5 | -0.051 | 1.182 | 0.887 |
| H6 | -0.051 | 1.182 | -0.887 |
| H7 | 1.658 | -0.624 | -0.926 |
| H8 | 1.658 | -0.624 | 0.926 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4468 | 2.3722 | 0.9669 | 2.0884 | 2.0884 | 2.9252 | 2.9252 | C2 | 1.4468 | 1.4851 | 1.9726 | 1.0932 | 1.0932 | 2.2302 | 2.2302 | C3 | 2.3722 | 1.4851 | 3.2089 | 2.1279 | 2.1279 | 1.0783 | 1.0783 | H4 | 0.9669 | 1.9726 | 3.2089 | 2.3290 | 2.3290 | 3.7778 | 3.7778 | H5 | 2.0884 | 1.0932 | 2.1279 | 2.3290 | 1.7749 | 3.0774 | 2.4869 | H6 | 2.0884 | 1.0932 | 2.1279 | 2.3290 | 1.7749 | 2.4869 | 3.0774 | H7 | 2.9252 | 2.2302 | 1.0783 | 3.7778 | 3.0774 | 2.4869 | 1.8512 | H8 | 2.9252 | 2.2302 | 1.0783 | 3.7778 | 2.4869 | 3.0774 | 1.8512 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.010 | O1 | C2 | H5 | 109.826 | |
| O1 | C2 | H6 | 109.826 | C2 | O1 | H4 | 107.965 | |
| C2 | C3 | H7 | 120.090 | C2 | C3 | H8 | 120.090 | |
| C3 | C2 | H5 | 110.317 | C3 | C2 | H6 | 110.317 | |
| H5 | C2 | H6 | 108.541 | H7 | C3 | H8 | 118.266 |