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	hartrees
Energy at 0K	-696.560464
Energy at 298.15K	-696.565274
Nuclear repulsion energy	285.484526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3384	24.50
2	A	1226	1176	175.62
3	A	1104	1059	94.77
4	A	824	791	114.50
5	A	519	498	50.44
6	A	413	397	13.62
7	A	351	336	0.40
8	A	187	179	174.12
9	B	3524	3381	133.30
10	B	1481	1421	239.97
11	B	1135	1089	34.71
12	B	903	866	426.99
13	B	524	503	37.03
14	B	474	455	68.63
15	B	243	233	92.71

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.157
O2	0.000	1.275	0.835
O3	0.000	-1.275	0.835
O4	1.241	-0.029	-0.862
O5	-1.241	0.029	-0.862
H6	-1.591	-0.885	-1.043
H7	1.591	0.885	-1.043

	S1	O2	O3	O4	O5	H6	H7
S1		1.4435	1.4435	1.6061	1.6061	2.1809	2.1809
O2	1.4435		2.5494	2.4731	2.4435	3.2747	2.4917
O3	1.4435	2.5494		2.4435	2.4731	2.4917	3.2747
O4	1.6061	2.4731	2.4435		2.4830	2.9646	0.9953
O5	1.6061	2.4435	2.4731	2.4830		0.9953	2.9646
H6	2.1809	3.2747	2.4917	2.9646	0.9953		3.6417
H7	2.1809	2.4917	3.2747	0.9953	2.9646	3.6417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	111.776	S1	O5	H6	111.776
O2	S1	O3	124.029	O2	S1	O4	108.263
O2	S1	O5	106.382	O3	S1	O4	106.382
O3	S1	O5	108.263	O4	S1	O5	101.243

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

using model chemistry: B3PW91/3-21G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	1.264
2	O	-0.457
3	O	-0.457
4	O	-0.586
5	O	-0.586
6	H	0.411
7	H	0.411

	x	y	z	Total
	0.000	0.000	-2.830	2.830
CHELPG
AIM
ESP

<r²>	103.770
(<r²>)^1/2	10.187

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

using model chemistry: B3PW91/3-21G*

States and conformations

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