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	hartrees
Energy at 0K	-700.160995
Energy at 298.15K	-700.166012
Nuclear repulsion energy	286.107574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3639	59.93
2	A	1205	1147	186.16
3	A	1144	1089	77.98
4	A	808	769	116.18
5	A	523	497	51.22
6	A	423	403	26.17
7	A	358	341	4.95
8	A	252	240	100.21
9	B	3820	3635	218.45
10	B	1454	1383	317.79
11	B	1158	1103	95.36
12	B	866	825	354.24
13	B	529	503	29.96
14	B	473	450	50.78
15	B	319	304	68.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.163
O2	0.000	1.273	0.833
O3	0.000	-1.273	0.833
O4	1.249	-0.049	-0.853
O5	-1.249	0.049	-0.853
H6	-1.457	-0.854	-1.137
H7	1.457	0.854	-1.137

	S1	O2	O3	O4	O5	H6	H7
S1		1.4388	1.4388	1.6111	1.6111	2.1317	2.1317
O2	1.4388		2.5467	2.4802	2.4296	3.2453	2.4861
O3	1.4388	2.5467		2.4296	2.4802	2.4861	3.2453
O4	1.6111	2.4802	2.4296		2.5001	2.8381	0.9693
O5	1.6111	2.4296	2.4802	2.5001		0.9693	2.8381
H6	2.1317	3.2453	2.4861	2.8381	0.9693		3.3788
H7	2.1317	2.4861	3.2453	0.9693	2.8381	3.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.855	S1	O5	H6	108.855
O2	S1	O3	124.504	O2	S1	O4	108.692
O2	S1	O5	105.481	O3	S1	O4	105.481
O3	S1	O5	108.692	O4	S1	O5	101.776

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

using model chemistry: mPW1PW91/6-31+G**

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	1.568
2	O	-0.574
3	O	-0.574
4	O	-0.610
5	O	-0.610
6	H	0.401
7	H	0.401

	x	y	z	Total
	0.000	0.000	-3.211	3.211
CHELPG
AIM
ESP

<r²>	104.239
(<r²>)^1/2	10.210

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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