CCCBDB calculation results Page

using model chemistry: B2PLYP/3-21G*

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 B2PLYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-621.508075
Energy at 298.15K	-621.511912
HF Energy	-621.337784
Nuclear repulsion energy	190.620975

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3392	20.12
2	A'	1238	1238	121.19
3	A'	1114	1114	5.33
4	A'	765	765	153.10
5	A'	507	507	99.50
6	A'	436	436	105.09
7	A'	294	294	26.04
8	A"	3391	3391	9.90
9	A"	1079	1079	47.50
10	A"	778	778	342.62
11	A"	466	466	94.62
12	A"	198	198	12.93

Unscaled Zero Point Vibrational Energy (zpe) 6828.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6828.4 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 B2PLYP/3-21G*

A	B	C
0.27827	0.24954	0.15855

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	0.346	0.000
O2	-1.043	0.967	0.000
O3	0.300	-0.705	1.277
O4	0.300	-0.705	-1.277
H5	-0.635	-0.999	1.496
H6	-0.635	-0.999	-1.496

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4792	1.6537	1.6537	2.2182	2.2182
O2	1.4792		2.4954	2.4954	2.5031	2.5031
O3	1.6537	2.4954		2.5533	1.0042	2.9405
O4	1.6537	2.4954	2.5533		2.9405	1.0042
H5	2.2182	2.5031	1.0042	2.9405		2.9915
H6	2.2182	2.5031	2.9405	1.0042	2.9915

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	110.751	S1	O4	H6	110.751
O2	S1	O3	105.460	O2	S1	O4	105.460
O3	S1	O4	101.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	S	1.015
2	O	-0.526
3	O	-0.598
4	O	-0.598
5	H	0.353
6	H	0.353

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

	x	y	z	Total
	-1.389	-1.492	0.000	2.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.025	5.990	0.000
y	5.990	-29.240	0.000
z	0.000	0.000	-28.516

Traceless
	x	y	z
x	-1.148	5.990	0.000
y	5.990	0.031	0.000
z	0.000	0.000	1.116

Polar
3z²-r²	2.232
x²-y²	-0.786
xy	5.990
xz	0.000
yz	0.000

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

	x	y	z
x	3.291	-0.160	0.000
y	-0.160	3.249	0.000
z	0.000	0.000	3.714

<r²> (average value of r²) Å²

<r²>	80.552
(<r²>)^1/2	8.975

	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: B2PLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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