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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-436.179963
Energy at 298.15K-436.181327
HF Energy-436.179963
Nuclear repulsion energy44.620500
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at SVWN/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3001 2956 24.09      
2 A1 1438 1416 5.68      
3 A1 1086 1069 9.38      
4 B1 985 971 60.17      
5 B2 3089 3043 4.59      
6 B2 977 962 10.13      

Unscaled Zero Point Vibrational Energy (zpe) 5287.5 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 5208.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at SVWN/6-31+G**
ABC
9.58761 0.58800 0.55402

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.027
H3 0.000 0.934 -1.613
H4 0.000 -0.934 -1.613

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61322.38942.3894
C21.61321.10271.1027
H32.38941.10271.8680
H42.38941.10271.8680

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.111 S1 C2 H4 122.111
H3 C2 H4 115.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.085      
2 C -0.327      
3 H 0.206      
4 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.784 1.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.853 0.000 0.000
y 0.000 -20.542 0.000
z 0.000 0.000 -17.497
Traceless
 xyz
x -0.833 0.000 0.000
y 0.000 -1.867 0.000
z 0.000 0.000 2.700
Polar
3z2-r25.400
x2-y20.689
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.567 0.000 0.000
y 0.000 3.624 0.000
z 0.000 0.000 6.472


<r2> (average value of r2) Å2
<r2> 30.828
(<r2>)1/2 5.552