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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 | -152.900328 |
| Energy at 298.15K | |
| HF Energy | -152.585356 |
| Nuclear repulsion energy | 73.146072 |
| 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' | 3421 | 3317 | ||||
| 2 | A' | 3152 | 3057 | ||||
| 3 | A' | 2984 | 2894 | ||||
| 4 | A' | 1600 | 1552 | ||||
| 5 | A' | 1530 | 1484 | ||||
| 6 | A' | 1469 | 1425 | ||||
| 7 | A' | 1264 | 1225 | ||||
| 8 | A' | 996 | 966 | ||||
| 9 | A' | 936 | 908 | ||||
| 10 | A' | 620 | 601 | ||||
| 11 | A' | 355 | 344 | ||||
| 12 | A" | 3259 | 3160 | ||||
| 13 | A" | 3013 | 2922 | ||||
| 14 | A" | 1325 | 1285 | ||||
| 15 | A" | 1174 | 1139 | ||||
| 16 | A" | 844 | 819 | ||||
| 17 | A" | 285 | 277 | ||||
| 18 | A" | 31i | 30i |
| A | B | C |
|---|---|---|
| 1.18232 | 0.31798 | 0.27833 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.126 | -0.417 | 0.000 |
| C2 | 0.000 | 0.565 | 0.000 |
| C3 | 1.287 | -0.223 | 0.000 |
| H4 | -1.964 | 0.125 | 0.000 |
| H5 | -0.039 | 1.213 | 0.892 |
| H6 | -0.039 | 1.213 | -0.892 |
| H7 | 1.665 | -0.636 | -0.931 |
| H8 | 1.665 | -0.636 | 0.931 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4939 | 2.4208 | 0.9979 | 2.1526 | 2.1526 | 2.9503 | 2.9503 | C2 | 1.4939 | 1.5090 | 2.0130 | 1.1035 | 1.1035 | 2.2543 | 2.2543 | C3 | 2.4208 | 1.5090 | 3.2698 | 2.1488 | 2.1488 | 1.0868 | 1.0868 | H4 | 0.9979 | 2.0130 | 3.2698 | 2.3846 | 2.3846 | 3.8232 | 3.8232 | H5 | 2.1526 | 1.1035 | 2.1488 | 2.3846 | 1.7843 | 3.1064 | 2.5150 | H6 | 2.1526 | 1.1035 | 2.1488 | 2.3846 | 1.7843 | 2.5150 | 3.1064 | H7 | 2.9503 | 2.2543 | 1.0868 | 3.8232 | 3.1064 | 2.5150 | 1.8630 | H8 | 2.9503 | 2.2543 | 1.0868 | 3.8232 | 2.5150 | 3.1064 | 1.8630 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 107.441 | O1 | C2 | H5 | 111.051 | |
| O1 | C2 | H6 | 111.051 | C2 | O1 | H4 | 106.055 | |
| C2 | C3 | H7 | 119.668 | C2 | C3 | H8 | 119.668 | |
| C3 | C2 | H5 | 109.701 | C3 | C2 | H6 | 109.701 | |
| H5 | C2 | H6 | 107.896 | H7 | C3 | H8 | 117.986 |