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	hartrees
Energy at 0K	-699.747327
Energy at 298.15K	-699.751014
Nuclear repulsion energy	258.894551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3414	45.25
2	A	1124	1077	43.27
3	A	890	852	115.87
4	A	631	604	68.30
5	A	363	348	46.10
6	A	290	278	43.77
7	A	223	214	0.79
8	A	149	143	123.90
9	B	3561	3411	151.21
10	B	1206	1155	84.38
11	B	986	944	61.21
12	B	694	665	217.90
13	B	344	330	22.24
14	B	324	311	59.72
15	B	185	177	94.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.181
O2	0.000	1.419	0.924
O3	0.000	-1.419	0.924
O4	1.366	-0.031	-0.965
O5	-1.366	0.031	-0.965
H6	-1.644	-0.905	-1.121
H7	1.644	0.905	-1.121

	S1	O2	O3	O4	O5	H6	H7
S1		1.6017	1.6017	1.7835	1.7835	2.2846	2.2846
O2	1.6017		2.8383	2.7452	2.7135	3.5055	2.6737
O3	1.6017	2.8383		2.7135	2.7452	2.6737	3.5055
O4	1.7835	2.7452	2.7135		2.7318	3.1384	0.9890
O5	1.7835	2.7135	2.7452	2.7318		0.9890	3.1384
H6	2.2846	3.5055	2.6737	3.1384	0.9890		3.7545
H7	2.2846	2.6737	3.5055	0.9890	3.1384	3.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.496	S1	O5	H6	107.496
O2	S1	O3	124.758	O2	S1	O4	108.259
O2	S1	O5	106.435	O3	S1	O4	106.435
O3	S1	O5	108.259	O4	S1	O5	99.965

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

using model chemistry: B3PW91/6-31G

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	1.401
2	O	-0.515
3	O	-0.515
4	O	-0.612
5	O	-0.612
6	H	0.427
7	H	0.427

	x	y	z	Total
	0.000	0.000	-2.513	2.513
CHELPG
AIM
ESP

<r²>	123.558
(<r²>)^1/2	11.116

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

using model chemistry: B3PW91/6-31G

States and conformations

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