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	hartrees
Energy at 0K	-700.125402
Energy at 298.15K	-700.130454
Nuclear repulsion energy	289.291570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3662	39.10
2	A	1232	1184	161.50
3	A	1150	1106	72.05
4	A	829	797	93.26
5	A	537	516	37.70
6	A	430	413	12.87
7	A	362	348	0.46
8	A	228	219	108.80
9	B	3805	3658	201.92
10	B	1490	1432	248.34
11	B	1170	1125	87.06
12	B	892	858	310.76
13	B	547	526	26.85
14	B	487	468	41.80
15	B	319	307	53.76

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.157
O2	0.000	1.260	0.821
O3	0.000	-1.260	0.821
O4	1.236	-0.042	-0.845
O5	-1.236	0.042	-0.845
H6	-1.468	-0.870	-1.070
H7	1.468	0.870	-1.070

	S1	O2	O3	O4	O5	H6	H7
S1		1.4236	1.4236	1.5920	1.5920	2.1016	2.1016
O2	1.4236		2.5191	2.4489	2.4052	3.2035	2.4253
O3	1.4236	2.5191		2.4052	2.4489	2.4253	3.2035
O4	1.5920	2.4489	2.4052		2.4741	2.8370	0.9671
O5	1.5920	2.4052	2.4489	2.4741		0.9671	2.8370
H6	2.1016	3.2035	2.4253	2.8370	0.9671		3.4122
H7	2.1016	2.4253	3.2035	0.9671	2.8370	3.4122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.915	S1	O5	H6	107.915
O2	S1	O3	124.436	O2	S1	O4	108.466
O2	S1	O5	105.666	O3	S1	O4	105.666
O3	S1	O5	108.466	O4	S1	O5	101.983

All results from a given calculation for H₂SO₄ (Sulfuric acid)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	S	0.538
2	O	-0.291
3	O	-0.291
4	O	-0.330
5	O	-0.330
6	H	0.352
7	H	0.352

	x	y	z	Total
	0.000	0.000	-2.985	2.985
CHELPG
AIM
ESP

	x	y	z
x	4.308	0.293	0.000
y	0.293	4.694	0.000
z	0.000	0.000	4.220

<r²>	101.354
(<r²>)^1/2	10.067

All results from a given calculation for H2SO4 (Sulfuric acid)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂SO₄ (Sulfuric acid)