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	hartrees
Energy at 0K	-700.203062
Energy at 298.15K	-700.207943
Nuclear repulsion energy	283.947110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3538	39.43
2	A	1183	1134	56.00
3	A	1175	1126	195.95
4	A	780	747	107.60
5	A	513	491	46.00
6	A	411	394	23.56
7	A	344	330	4.75
8	A	230	220	105.96
9	B	3690	3535	170.00
10	B	1442	1382	265.49
11	B	1186	1136	97.43
12	B	846	811	330.10
13	B	511	489	24.82
14	B	466	446	48.84
15	B	303	290	65.59

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	-1.474	-0.875	-1.115
H7	1.474	0.875	-1.115

	S1	O2	O3	O4	O5	H6	H7
S1		1.4463	1.4463	1.6283	1.6283	2.1398	2.1398
O2	1.4463		2.5622	2.4977	2.4517	3.2607	2.4795
O3	1.4463	2.5622		2.4517	2.4977	2.4795	3.2607
O4	1.6283	2.4977	2.4517		2.5237	2.8695	0.9767
O5	1.6283	2.4517	2.4977	2.5237		0.9767	2.8695
H6	2.1398	3.2607	2.4795	2.8695	0.9767		3.4283
H7	2.1398	2.4795	3.2607	0.9767	2.8695	3.4283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.822	S1	O5	H6	107.822
O2	S1	O3	124.690	O2	S1	O4	108.510
O2	S1	O5	105.617	O3	S1	O4	105.617
O3	S1	O5	108.510	O4	S1	O5	101.603

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

using model chemistry: B3LYPultrafine/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
1	S	1.270
2	O	-0.476
3	O	-0.476
4	O	-0.608
5	O	-0.608
6	H	0.448
7	H	0.448

	x	y	z	Total
	0.000	0.000	-3.028	3.028
CHELPG
AIM
ESP

	x	y	z
x	4.009	0.315	0.000
y	0.315	4.593	0.000
z	0.000	0.000	3.961

<r²>	105.057
(<r²>)^1/2	10.250

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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