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	hartrees
Energy at 0K	-700.203055
Energy at 298.15K	-700.207928
Nuclear repulsion energy	283.941354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3549	39.60
2	A	1183	1136	61.94
3	A	1174	1128	189.87
4	A	779	748	107.85
5	A	513	492	45.62
6	A	411	394	23.06
7	A	344	330	4.78
8	A	228	219	106.58
9	B	3692	3545	169.74
10	B	1442	1385	265.48
11	B	1186	1138	97.24
12	B	845	812	330.26
13	B	511	491	24.69
14	B	466	447	48.58
15	B	301	289	66.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.166
O2	0.000	1.281	0.837
O3	0.000	-1.281	0.837
O4	1.261	-0.044	-0.863
O5	-1.261	0.044	-0.863
H6	-1.473	-0.875	-1.116
H7	1.473	0.875	-1.116

	S1	O2	O3	O4	O5	H6	H7
S1		1.4463	1.4463	1.6284	1.6284	2.1399	2.1399
O2	1.4463		2.5622	2.4978	2.4518	3.2608	2.4800
O3	1.4463	2.5622		2.4518	2.4978	2.4800	3.2608
O4	1.6284	2.4978	2.4518		2.5237	2.8689	0.9766
O5	1.6284	2.4518	2.4978	2.5237		0.9766	2.8689
H6	2.1399	3.2608	2.4800	2.8689	0.9766		3.4271
H7	2.1399	2.4800	3.2608	0.9766	2.8689	3.4271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.829	S1	O5	H6	107.829
O2	S1	O3	124.696	O2	S1	O4	108.515
O2	S1	O5	105.614	O3	S1	O4	105.614
O3	S1	O5	108.515	O4	S1	O5	101.592

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	1.270	1.038	3.661	0.938
2	O	-0.476	-0.432	-1.298	-0.402
3	O	-0.476	-0.432	-1.298	-0.402
4	O	-0.608	-0.531	-1.135	-0.516
5	O	-0.608	-0.531	-1.135	-0.514
6	H	0.448	0.443	0.602	0.447
7	H	0.448	0.443	0.602	0.448

	x	y	z	Total
	0.000	0.000	-3.030	3.030
CHELPG	0.000	0.000	-2.994	2.994
AIM	0.000	0.000	0.584	0.584
ESP	0.001	0.004	-3.009	3.009

	x	y	z
x	4.009	0.314	0.000
y	0.314	4.593	0.000
z	0.000	0.000	3.962

<r²>	105.061
(<r²>)^1/2	10.250

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

using model chemistry: B3LYP/6-31G*

States and conformations

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