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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 | -153.981530 |
| Energy at 298.15K | |
| HF Energy | -153.499615 |
| Nuclear repulsion energy | 74.766993 |
| 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' | 3849 | 3849 | ||||
| 2 | A' | 3228 | 3228 | ||||
| 3 | A' | 3065 | 3065 | ||||
| 4 | A' | 1545 | 1545 | ||||
| 5 | A' | 1524 | 1524 | ||||
| 6 | A' | 1465 | 1465 | ||||
| 7 | A' | 1254 | 1254 | ||||
| 8 | A' | 1077 | 1077 | ||||
| 9 | A' | 1003 | 1003 | ||||
| 10 | A' | 644 | 644 | ||||
| 11 | A' | 395 | 395 | ||||
| 12 | A" | 3347 | 3347 | ||||
| 13 | A" | 3114 | 3114 | ||||
| 14 | A" | 1322 | 1322 | ||||
| 15 | A" | 1204 | 1204 | ||||
| 16 | A" | 833 | 833 | ||||
| 17 | A" | 259 | 259 | ||||
| 18 | A" | 73i | 73i |
| A | B | C |
|---|---|---|
| 1.26226 | 0.32841 | 0.29036 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.111 | -0.379 | 0.000 |
| C2 | 0.000 | 0.538 | 0.000 |
| C3 | 1.260 | -0.243 | 0.000 |
| H4 | -1.911 | 0.158 | 0.000 |
| H5 | -0.040 | 1.177 | 0.887 |
| H6 | -0.040 | 1.177 | -0.887 |
| H7 | 1.660 | -0.624 | -0.926 |
| H8 | 1.660 | -0.624 | 0.926 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4407 | 2.3752 | 0.9640 | 2.0866 | 2.0866 | 2.9325 | 2.9325 | C2 | 1.4407 | 1.4827 | 1.9487 | 1.0939 | 1.0939 | 2.2281 | 2.2281 | C3 | 2.3752 | 1.4827 | 3.1969 | 2.1202 | 2.1202 | 1.0783 | 1.0783 | H4 | 0.9640 | 1.9487 | 3.1969 | 2.3075 | 2.3075 | 3.7719 | 3.7719 | H5 | 2.0866 | 1.0939 | 2.1202 | 2.3075 | 1.7740 | 3.0696 | 2.4772 | H6 | 2.0866 | 1.0939 | 2.1202 | 2.3075 | 1.7740 | 2.4772 | 3.0696 | H7 | 2.9325 | 2.2281 | 1.0783 | 3.7719 | 3.0696 | 2.4772 | 1.8523 | H8 | 2.9325 | 2.2281 | 1.0783 | 3.7719 | 2.4772 | 3.0696 | 1.8523 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.668 | O1 | C2 | H5 | 110.072 | |
| O1 | C2 | H6 | 110.072 | C2 | O1 | H4 | 106.585 | |
| C2 | C3 | H7 | 120.090 | C2 | C3 | H8 | 120.090 | |
| C3 | C2 | H5 | 109.829 | C3 | C2 | H6 | 109.829 | |
| H5 | C2 | H6 | 108.363 | H7 | C3 | H8 | 118.395 |