CCCBDB calculation results Page

using model chemistry: B1B95/aug-cc-pVDZ

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 B1B95/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-625.039849
Energy at 298.15K
HF Energy	-625.039849
Nuclear repulsion energy	190.620401

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1839	1762	57.10
2	A'	1151	1103	119.84
3	A'	614	588	104.65
4	A'	493	472	16.80
5	A'	1828i	1751i	46.87
6	A'	18127i	17364i	491.43
7	A'	21771i	20854i	425.19
8	A"	1589	1522	15.91
9	A"	529	507	154.33
10	A"
11	A"			3527004.00
12	A"	1705i	1633i	116.90

Unscaled Zero Point Vibrational Energy (zpe) -18607.1 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) -17823.8 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 B1B95/aug-cc-pVDZ

A	B	C
0.27688	0.25022	0.15829

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.303	0.348	0.000
O2	-1.056	0.955	0.000
O3	0.303	-0.716	1.274
O4	0.303	-0.716	-1.274
H5	-0.626	-0.874	1.505
H6	-0.626	-0.874	-1.505

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4893	1.6599	1.6599	2.1499	2.1499
O2	1.4893		2.5033	2.5033	2.4078	2.4078
O3	1.6599	2.5033		2.5482	0.9708	2.9345
O4	1.6599	2.5033	2.5482		2.9345	0.9708
H5	2.1499	2.4078	0.9708	2.9345		3.0094
H6	2.1499	2.4078	2.9345	0.9708	3.0094

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	106.665	S1	O4	H6	106.665
O2	S1	O3	105.163	O2	S1	O4	105.163
O3	S1	O4	100.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	1.396
2	O	-0.713
3	O	-0.480
4	O	-0.480
5	H	0.139
6	H	0.139

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

	x	y	z	Total
	-0.579	-1.156	0.000	1.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.649	5.286	0.000
y	5.286	-30.910	0.000
z	0.000	0.000	-28.456

Traceless
	x	y	z
x	-0.966	5.286	0.000
y	5.286	-1.358	0.000
z	0.000	0.000	2.324

Polar
3z²-r²	4.647
x²-y²	0.261
xy	5.286
xz	0.000
yz	0.000

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

	x	y	z
x	5.005	-0.439	0.000
y	-0.439	5.119	0.000
z	0.000	0.000	5.656

<r²> (average value of r²) Å²

<r²>	80.871
(<r²>)^1/2	8.993

	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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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