CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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 B3LYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-625.166259
Energy at 298.15K	-625.170002
HF Energy	-625.166259
Nuclear repulsion energy	192.286349

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3578	94.24
2	A'	1240	1198	158.20
3	A'	1105	1069	14.35
4	A'	755	730	140.20
5	A'	476	460	13.96
6	A'	412	398	123.83
7	A'	331	320	24.16
8	A"	3698	3575	39.01
9	A"	1086	1050	54.79
10	A"	747	722	339.37
11	A"	437	423	47.49
12	A"	151	146	21.24

Unscaled Zero Point Vibrational Energy (zpe) 7069.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 6833.1 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 B3LYP/cc-pVTZ

A	B	C
0.28238	0.25417	0.16062

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.297	0.342	0.000
O2	-1.033	0.960	0.000
O3	0.297	-0.709	1.266
O4	0.297	-0.709	-1.266
H5	-0.627	-0.903	1.493
H6	-0.627	-0.903	-1.493

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4669	1.6461	1.6461	2.1531	2.1531
O2	1.4669		2.4821	2.4821	2.4219	2.4219
O3	1.6461	2.4821		2.5326	0.9718	2.9167
O4	1.6461	2.4821	2.5326		2.9167	0.9718
H5	2.1531	2.4219	0.9718	2.9167		2.9862
H6	2.1531	2.4219	2.9167	0.9718	2.9862

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	107.871	S1	O4	H6	107.871
O2	S1	O3	105.611	O2	S1	O4	105.611
O3	S1	O4	100.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.784
2	O	-0.488
3	O	-0.350
4	O	-0.350
5	H	0.202
6	H	0.202

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

	x	y	z	Total
	-0.746	-1.327	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.218	5.309	0.000
y	5.309	-30.410	0.000
z	0.000	0.000	-28.258

Traceless
	x	y	z
x	-0.884	5.309	0.000
y	5.309	-1.172	0.000
z	0.000	0.000	2.056

Polar
3z²-r²	4.112
x²-y²	0.192
xy	5.309
xz	0.000
yz	0.000

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

	x	y	z
x	4.282	-0.303	0.000
y	-0.303	4.357	0.000
z	0.000	0.000	4.902

<r²> (average value of r²) Å²

<r²>	79.710
(<r²>)^1/2	8.928

	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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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