CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/TZVP

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 B3LYPultrafine/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-625.129172
Energy at 298.15K	-625.132838
HF Energy	-625.129172
Nuclear repulsion energy	189.771783

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3563	91.34
2	A'	1202	1158	158.18
3	A'	1081	1042	31.92
4	A'	728	702	158.89
5	A'	457	440	20.13
6	A'	413	398	150.32
7	A'	319	307	18.26
8	A"	3696	3560	39.23
9	A"	1065	1026	53.89
10	A"	718	691	366.21
11	A"	421	406	52.55
12	A"	153	147	29.14

Unscaled Zero Point Vibrational Energy (zpe) 6974.9 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 6719.7 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 B3LYPultrafine/TZVP

A	B	C
0.27517	0.24682	0.15639

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	0.350	0.000
O2	-1.048	0.969	0.000
O3	0.301	-0.718	1.286
O4	0.301	-0.718	-1.286
H5	-0.624	-0.932	1.498
H6	-0.624	-0.932	-1.498

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4848	1.6711	1.6711	2.1779	2.1779
O2	1.4848		2.5139	2.5139	2.4572	2.4572
O3	1.6711	2.5139		2.5717	0.9732	2.9417
O4	1.6711	2.5139	2.5717		2.9417	0.9732
H5	2.1779	2.4572	0.9732	2.9417		2.9967
H6	2.1779	2.4572	2.9417	0.9732	2.9967

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	107.965	S1	O4	H6	107.965
O2	S1	O3	105.454	O2	S1	O4	105.454
O3	S1	O4	100.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	S	0.776
2	O	-0.499
3	O	-0.422
4	O	-0.422
5	H	0.284
6	H	0.284

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

	x	y	z	Total
	-0.805	-1.215	0.000	1.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.999	6.036	0.000
y	6.036	-30.949	0.000
z	0.000	0.000	-29.368

Traceless
	x	y	z
x	-0.840	6.036	0.000
y	6.036	-0.766	0.000
z	0.000	0.000	1.606

Polar
3z²-r²	3.213
x²-y²	-0.049
xy	6.036
xz	0.000
yz	0.000

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

	x	y	z
x	4.279	-0.427	0.000
y	-0.427	4.358	0.000
z	0.000	0.000	4.903

<r²> (average value of r²) Å²

<r²>	81.875
(<r²>)^1/2	9.049

	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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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