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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 | -153.896174 |
| Energy at 298.15K | |
| HF Energy | -153.438933 |
| Nuclear repulsion energy | 74.399075 |
| 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' | 3721 | 3553 | ||||
| 2 | A' | 3195 | 3051 | ||||
| 3 | A' | 3012 | 2876 | ||||
| 4 | A' | 1571 | 1500 | ||||
| 5 | A' | 1522 | 1453 | ||||
| 6 | A' | 1465 | 1399 | ||||
| 7 | A' | 1263 | 1206 | ||||
| 8 | A' | 1083 | 1034 | ||||
| 9 | A' | 1012 | 966 | ||||
| 10 | A' | 618 | 590 | ||||
| 11 | A' | 377 | 360 | ||||
| 12 | A" | 3302 | 3153 | ||||
| 13 | A" | 3050 | 2912 | ||||
| 14 | A" | 1309 | 1250 | ||||
| 15 | A" | 1194 | 1140 | ||||
| 16 | A" | 824 | 787 | ||||
| 17 | A" | 278 | 266 | ||||
| 18 | A" | 75i | 72i |
| A | B | C |
|---|---|---|
| 1.23677 | 0.32742 | 0.28850 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.112 | -0.377 | 0.000 |
| C2 | 0.000 | 0.544 | 0.000 |
| C3 | 1.265 | -0.248 | 0.000 |
| H4 | -1.923 | 0.162 | 0.000 |
| H5 | -0.038 | 1.194 | 0.891 |
| H6 | -0.038 | 1.194 | -0.891 |
| H7 | 1.652 | -0.655 | -0.930 |
| H8 | 1.652 | -0.655 | 0.930 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4435 | 2.3795 | 0.9741 | 2.1008 | 2.1008 | 2.9287 | 2.9287 | C2 | 1.4435 | 1.4921 | 1.9607 | 1.1030 | 1.1030 | 2.2427 | 2.2427 | C3 | 2.3795 | 1.4921 | 3.2138 | 2.1370 | 2.1370 | 1.0863 | 1.0863 | H4 | 0.9741 | 1.9607 | 3.2138 | 2.3266 | 2.3266 | 3.7829 | 3.7829 | H5 | 2.1008 | 1.1030 | 2.1370 | 2.3266 | 1.7815 | 3.0958 | 2.5042 | H6 | 2.1008 | 1.1030 | 2.1370 | 2.3266 | 1.7815 | 2.5042 | 3.0958 | H7 | 2.9287 | 2.2427 | 1.0863 | 3.7829 | 3.0958 | 2.5042 | 1.8597 | H8 | 2.9287 | 2.2427 | 1.0863 | 3.7829 | 2.5042 | 3.0958 | 1.8597 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.294 | O1 | C2 | H5 | 110.457 | |
| O1 | C2 | H6 | 110.457 | C2 | O1 | H4 | 106.773 | |
| C2 | C3 | H7 | 120.056 | C2 | C3 | H8 | 120.056 | |
| C3 | C2 | H5 | 109.961 | C3 | C2 | H6 | 109.961 | |
| H5 | C2 | H6 | 107.713 | H7 | C3 | H8 | 117.742 |