CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-624.663174
Energy at 298.15K	-624.666976
HF Energy	-624.663174
Nuclear repulsion energy	192.265440

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3587	101.99
2	A'	1263	1206	168.07
3	A'	1126	1074	10.22
4	A'	790	754	149.76
5	A'	477	455	20.10
6	A'	444	423	155.14
7	A'	316	302	23.17
8	A"	3755	3584	33.30
9	A"	1095	1045	67.66
10	A"	789	753	341.09
11	A"	440	419	72.36
12	A"	171	163	21.29

Unscaled Zero Point Vibrational Energy (zpe) 7212.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 6882.6 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 HSEh1PBE/6-31G**

A	B	C
0.28173	0.25462	0.16084

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	0.343	0.000
O2	-1.037	0.959	0.000
O3	0.299	-0.708	1.265
O4	0.299	-0.708	-1.265
H5	-0.629	-0.912	1.475
H6	-0.629	-0.912	-1.475

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4711	1.6448	1.6448	2.1472	2.1472
O2	1.4711		2.4828	2.4828	2.4171	2.4171
O3	1.6448	2.4828		2.5304	0.9728	2.8998
O4	1.6448	2.4828	2.5304		2.8998	0.9728
H5	2.1472	2.4171	0.9728	2.8998		2.9490
H6	2.1472	2.4171	2.8998	0.9728	2.9490

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	107.434	S1	O4	H6	107.434
O2	S1	O3	105.521	O2	S1	O4	105.521
O3	S1	O4	100.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	S	1.060
2	O	-0.593
3	O	-0.573
4	O	-0.573
5	H	0.339
6	H	0.339

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

	x	y	z	Total
	-1.000	-1.381	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.972	5.552	0.000
y	5.552	-29.943	0.000
z	0.000	0.000	-28.097

Traceless
	x	y	z
x	-0.952	5.552	0.000
y	5.552	-0.909	0.000
z	0.000	0.000	1.861

Polar
3z²-r²	3.722
x²-y²	-0.029
xy	5.552
xz	0.000
yz	0.000

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

	x	y	z
x	3.749	-0.304	0.000
y	-0.304	3.734	0.000
z	0.000	0.000	4.225

<r²> (average value of r²) Å²

<r²>	79.461
(<r²>)^1/2	8.914

	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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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