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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 | -153.908408 |
| Energy at 298.15K | |
| HF Energy | -153.459963 |
| Nuclear repulsion energy | 73.739448 |
| 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' | 3134 | 3015 | ||||
| 2 | A' | 3056 | 2940 | ||||
| 3 | A' | 2960 | 2848 | ||||
| 4 | A' | 1539 | 1481 | ||||
| 5 | A' | 1471 | 1416 | ||||
| 6 | A' | 1451 | 1396 | ||||
| 7 | A' | 1394 | 1341 | ||||
| 8 | A' | 1131 | 1088 | ||||
| 9 | A' | 1090 | 1049 | ||||
| 10 | A' | 912 | 877 | ||||
| 11 | A' | 433 | 417 | ||||
| 12 | A" | 3149 | 3029 | ||||
| 13 | A" | 2990 | 2877 | ||||
| 14 | A" | 1533 | 1475 | ||||
| 15 | A" | 1285 | 1237 | ||||
| 16 | A" | 890 | 857 | ||||
| 17 | A" | 275 | 265 | ||||
| 18 | A" | 218i | 209i |
| A | B | C |
|---|---|---|
| 1.28529 | 0.31855 | 0.28220 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.055 | -0.574 | 0.000 |
| C2 | 0.000 | 0.526 | 0.000 |
| O3 | -1.310 | 0.058 | 0.000 |
| H4 | 2.068 | -0.148 | 0.000 |
| H5 | 0.942 | -1.207 | 0.889 |
| H6 | 0.942 | -1.207 | -0.889 |
| H7 | 0.100 | 1.195 | 0.878 |
| H8 | 0.100 | 1.195 | -0.878 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5247 | 2.4485 | 1.0990 | 1.0970 | 1.0970 | 2.1940 | 2.1940 | C2 | 1.5247 | 1.3917 | 2.1755 | 2.1636 | 2.1636 | 1.1081 | 1.1081 | O3 | 2.4485 | 1.3917 | 3.3849 | 2.7317 | 2.7317 | 2.0130 | 2.0130 | H4 | 1.0990 | 2.1755 | 3.3849 | 1.7829 | 1.7829 | 2.5397 | 2.5397 | H5 | 1.0970 | 2.1636 | 2.7317 | 1.7829 | 1.7786 | 2.5446 | 3.0983 | H6 | 1.0970 | 2.1636 | 2.7317 | 1.7829 | 1.7786 | 3.0983 | 2.5446 | H7 | 2.1940 | 1.1081 | 2.0130 | 2.5397 | 2.5446 | 3.0983 | 1.7566 | H8 | 2.1940 | 1.1081 | 2.0130 | 2.5397 | 3.0983 | 2.5446 | 1.7566 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.107 | C1 | C2 | H7 | 111.908 | |
| C1 | C2 | H8 | 111.908 | C2 | C1 | H4 | 110.985 | |
| C2 | C1 | H5 | 110.161 | C2 | C1 | H6 | 110.161 | |
| O3 | C2 | H7 | 106.723 | O3 | C2 | H8 | 106.723 | |
| H4 | C1 | H5 | 108.571 | H4 | C1 | H6 | 108.571 | |
| H5 | C1 | H6 | 108.324 | H7 | C2 | H8 | 104.864 |
Electronic state