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	hartrees
Energy at 0K	-700.134088
Energy at 298.15K	-700.139065
Nuclear repulsion energy	286.155300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3569	45.21
2	A	1218	1155	174.51
3	A	1182	1120	94.61
4	A	819	776	107.95
5	A	528	501	53.42
6	A	422	400	23.29
7	A	354	336	4.27
8	A	233	221	111.03
9	B	3760	3565	200.42
10	B	1480	1403	288.16
11	B	1197	1135	104.40
12	B	885	839	341.69
13	B	528	501	31.82
14	B	476	452	50.89
15	B	310	294	68.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.163
O2	0.000	1.274	0.831
O3	0.000	-1.274	0.831
O4	1.249	-0.043	-0.855
O5	-1.249	0.043	-0.855
H6	-1.463	-0.870	-1.110
H7	1.463	0.870	-1.110

	S1	O2	O3	O4	O5	H6	H7
S1		1.4380	1.4380	1.6117	1.6117	2.1253	2.1253
O2	1.4380		2.5472	2.4769	2.4321	3.2406	2.4632
O3	1.4380	2.5472		2.4321	2.4769	2.4632	3.2406
O4	1.6117	2.4769	2.4321		2.4995	2.8466	0.9723
O5	1.6117	2.4321	2.4769	2.4995		0.9723	2.8466
H6	2.1253	3.2406	2.4632	2.8466	0.9723		3.4044
H7	2.1253	2.4632	3.2406	0.9723	2.8466	3.4044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.104	S1	O5	H6	108.104
O2	S1	O3	124.664	O2	S1	O4	108.478
O2	S1	O5	105.634	O3	S1	O4	105.634
O3	S1	O5	108.478	O4	S1	O5	101.684

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	1.301
2	O	-0.488
3	O	-0.488
4	O	-0.627
5	O	-0.627
6	H	0.465
7	H	0.465

	x	y	z	Total
	0.000	0.000	-3.111	3.111
CHELPG
AIM
ESP

<r²>	103.646
(<r²>)^1/2	10.181

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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