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 | -151.736528 |
Energy at 298.15K | -151.739246 |
HF Energy | -151.449038 |
Nuclear repulsion energy | 62.899877 |
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' | 3267 | 3168 | ||||
2 | A' | 3156 | 3061 | ||||
3 | A' | 2964 | 2875 | ||||
4 | A' | 1528 | 1482 | ||||
5 | A' | 1479 | 1434 | ||||
6 | A' | 1311 | 1271 | ||||
7 | A' | 1042 | 1010 | ||||
8 | A' | 969 | 940 | ||||
9 | A' | 500 | 485 | ||||
10 | A" | 1046 | 1014 | ||||
11 | A" | 797 | 773 | ||||
12 | A" | 521 | 505 |
A | B | C |
---|---|---|
2.24159 | 0.37204 | 0.31908 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.425 | 0.000 |
H2 | 0.295 | 1.490 | 0.000 |
C3 | 1.078 | -0.504 | 0.000 |
O4 | -1.217 | 0.090 | 0.000 |
H5 | 2.110 | -0.166 | 0.000 |
H6 | 0.869 | -1.571 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1046 | 1.4232 | 1.2627 | 2.1914 | 2.1773 | H2 | 1.1046 | 2.1424 | 2.0608 | 2.4570 | 3.1144 | C3 | 1.4232 | 2.1424 | 2.3705 | 1.0867 | 1.0870 | O4 | 1.2627 | 2.0608 | 2.3705 | 3.3373 | 2.6666 | H5 | 2.1914 | 2.4570 | 1.0867 | 3.3373 | 1.8750 | H6 | 2.1773 | 3.1144 | 1.0870 | 2.6666 | 1.8750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.065 | C1 | C3 | H6 | 119.717 | |
H2 | C1 | C3 | 115.308 | H2 | C1 | O4 | 120.892 | |
C3 | C1 | O4 | 123.800 | H5 | C3 | H6 | 119.218 |