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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -11.056065 |
Energy at 298.15K | -11.053894 |
Nuclear repulsion energy | 4.927876 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1929 | 1739 | 23.83 | |||
2 | A1 | 919 | 828 | 10.02 | |||
3 | B2 | 1965 | 1771 | 21.99 |
A | B | C |
---|---|---|
5.63140 | 4.11946 | 2.37911 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.229 |
H2 | 0.000 | 1.008 | -0.686 |
H3 | 0.000 | -1.008 | -0.686 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3611 | 1.3611 | H2 | 1.3611 | 2.0158 | H3 | 1.3611 | 2.0158 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 95.548 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.095 | |||
2 | H | 0.047 | |||
3 | H | 0.047 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.050 | 2.050 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 11.929 |
---|---|
(<r2>)1/2 | 3.454 |