CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-624.761487
Energy at 298.15K	-624.764732
HF Energy	-624.761487
Nuclear repulsion energy	177.489734

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3387	50.30
2	A'	1161	1099	28.23
3	A'	926	877	52.55
4	A'	660	624	93.75
5	A'	413	391	157.74
6	A'	337	319	98.89
7	A'	230	218	5.41
8	A"	3574	3384	55.65
9	A"	1108	1049	47.15
10	A"	664	628	228.94
11	A"	345	326	106.74
12	A"	145	137	20.04

Unscaled Zero Point Vibrational Energy (zpe) 6570.0 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 6219.1 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 mPW1PW91/6-31G

A	B	C
0.24058	0.21471	0.13725

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.328	0.381	0.000
O2	-1.162	0.998	0.000
O3	0.328	-0.759	1.374
O4	0.328	-0.759	-1.374
H5	-0.606	-0.963	1.618
H6	-0.606	-0.963	-1.618

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6136	1.7852	1.7852	2.3014	2.3014
O2	1.6136		2.6828	2.6828	2.6022	2.6022
O3	1.7852	2.6828		2.7472	0.9869	3.1409
O4	1.7852	2.6828	2.7472		3.1409	0.9869
H5	2.3014	2.6022	0.9869	3.1409		3.2365
H6	2.3014	2.6022	3.1409	0.9869	3.2365

picture of Sulfurous acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	H5	108.800	S1	O4	H6	108.800
O2	S1	O3	104.135	O2	S1	O4	104.135
O3	S1	O4	100.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	S	1.175
2	O	-0.644
3	O	-0.667
4	O	-0.667
5	H	0.402
6	H	0.402

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.947	-0.836	0.000	1.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.959	7.215	0.000
y	7.215	-31.232	0.000
z	0.000	0.000	-29.620

Traceless
	x	y	z
x	-1.533	7.215	0.000
y	7.215	-0.442	0.000
z	0.000	0.000	1.976

Polar
3z²-r²	3.951
x²-y²	-0.727
xy	7.215
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.058	-0.766	0.000
y	-0.766	4.031	0.000
z	0.000	0.000	5.019

<r²> (average value of r²) Å²

<r²>	91.111
(<r²>)^1/2	9.545

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2SO3 (Sulfurous acid)

using model chemistry: mPW1PW91/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

All results from a given calculation for H₂SO₃ (Sulfurous acid)