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 | -113.692519 |
Energy at 298.15K | -113.692370 |
HF Energy | -113.293801 |
Nuclear repulsion energy | 26.384878 |
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' | 2706 | 2624 | ||||
2 | A' | 1882 | 1825 | ||||
3 | A' | 1109 | 1076 |
A | B | C |
---|---|---|
24.13507 | 1.47954 | 1.39408 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.062 | 0.589 | 0.000 |
H2 | -0.862 | 1.222 | 0.000 |
O3 | 0.062 | -0.594 | 0.000 |
C1 | H2 | O3 | |
---|---|---|---|
C1 | 1.1199 | 1.1830 | H2 | 1.1199 | 2.0379 | O3 | 1.1830 | 2.0379 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | O3 | 124.461 |