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	hartrees
Energy at 0K	-694.830538
Energy at 298.15K	-694.834811
HF Energy	-694.249660
Nuclear repulsion energy	267.727177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3279	6.26
2	A	1191	1137	146.09
3	A	1088	1039	66.27
4	A	717	685	64.37
5	A	455	435	18.05
6	A	375	358	51.25
7	A	278	265	0.15
8	A	154	147	18.88
9	B	3437	3280	121.96
10	B	1298	1239	134.54
11	B	1158	1105	59.89
12	B	790	754	273.02
13	B	425	405	61.19
14	B	401	383	71.24
15	B	179	170	240.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.165
O2	-1.347	-0.075	0.933
O3	1.347	0.075	0.933
O4	0.000	1.245	-1.014
O5	0.000	-1.245	-1.014
H6	0.601	1.972	-0.671
H7	-0.601	-1.972	-0.671

	S1	O2	O3	O4	O5	H6	H7
S1		1.5526	1.5526	1.7138	1.7138	2.2244	2.2244
O2	1.5526		2.6984	2.7102	2.6401	3.2494	2.5937
O3	1.5526	2.6984		2.6401	2.7102	2.5937	3.2494
O4	1.7138	2.7102	2.6401		2.4893	1.0034	3.2900
O5	1.7138	2.6401	2.7102	2.4893		3.2900	1.0034
H6	2.2244	3.2494	2.5937	1.0034	3.2900		4.1227
H7	2.2244	2.5937	3.2494	3.2900	1.0034	4.1227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	38.600	S1	O5	H6	38.600
O2	S1	O3	120.691	O2	S1	O4	112.049
O2	S1	O5	107.750	O3	S1	O4	107.750
O3	S1	O5	112.049	O4	S1	O5	93.144

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

using model chemistry: MP2/3-21G

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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Number	Element	Mulliken	ESP
1	S	1.636	1.283
2	O	-0.586	-0.508
3	O	-0.586	-0.508
4	O	-0.627	-0.590
5	O	-0.627	-0.591
6	H	0.395	0.457
7	H	0.395	0.457

	x	y	z	Total
	0.000	0.000	-0.706	0.706
CHELPG
AIM
ESP	-0.002	0.001	-0.734	0.734

	x	y	z
x	4.305	0.737	0.000
y	0.737	4.430	0.000
z	0.000	0.000	3.998

<r²>	116.676
(<r²>)^1/2	10.802

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

using model chemistry: MP2/3-21G

States and conformations

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