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	hartrees
Energy at 0K	-700.162085
Energy at 298.15K	-700.167013
Nuclear repulsion energy	283.662037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3620	40.06
2	A	1183	1133	196.85
3	A	1147	1100	58.90
4	A	802	769	97.34
5	A	507	486	50.49
6	A	410	393	16.80
7	A	346	332	1.70
8	A	229	219	101.72
9	B	3774	3616	219.05
10	B	1432	1372	260.12
11	B	1161	1112	87.59
12	B	866	830	325.69
13	B	518	497	31.78
14	B	462	442	49.91
15	B	307	294	55.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.166
O2	0.000	1.289	0.836
O3	0.000	-1.289	0.836
O4	1.258	-0.040	-0.866
O5	-1.258	0.040	-0.866
H6	-1.462	-0.885	-1.083
H7	1.462	0.885	-1.083

	S1	O2	O3	O4	O5	H6	H7
S1		1.4526	1.4526	1.6274	1.6274	2.1165	2.1165
O2	1.4526		2.5777	2.4989	2.4571	3.2473	2.4456
O3	1.4526	2.5777		2.4571	2.4989	2.4456	3.2473
O4	1.6274	2.4989	2.4571		2.5176	2.8564	0.9722
O5	1.6274	2.4571	2.4989	2.5176		0.9722	2.8564
H6	2.1165	3.2473	2.4456	2.8564	0.9722		3.4178
H7	2.1165	2.4456	3.2473	0.9722	2.8564	3.4178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	106.258	S1	O5	H6	106.258
O2	S1	O3	125.057	O2	S1	O4	108.317
O2	S1	O5	105.693	O3	S1	O4	105.693
O3	S1	O5	108.317	O4	S1	O5	101.337

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

using model chemistry: mPW1PW91/cc-pVDZ

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	1.061
2	O	-0.421
3	O	-0.421
4	O	-0.309
5	O	-0.309
6	H	0.200
7	H	0.200

	x	y	z	Total
	0.000	0.000	-2.841	2.841
CHELPG
AIM
ESP

<r²>	105.006
(<r²>)^1/2	10.247

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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