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 | -527.443866 |
Energy at 298.15K | -527.444754 |
HF Energy | -526.788049 |
Nuclear repulsion energy | 89.089729 |
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' | 1977 | 1844 | 489.93 | |||
2 | A' | 904 | 843 | 49.56 | |||
3 | A' | 518 | 483 | 1.02 |
A | B | C |
---|---|---|
8.24296 | 0.22124 | 0.21545 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.606 | 0.000 |
S2 | -0.495 | -0.885 | 0.000 |
O3 | 0.989 | 1.240 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.5709 | 1.1748 | S2 | 1.5709 | 2.5916 | O3 | 1.1748 | 2.5916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 141.005 |