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	hartrees
Energy at 0K	-700.410395
Energy at 298.15K	-700.415407
HF Energy	-700.410395
Nuclear repulsion energy	286.746971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3635	45.04
2	A	1197	1157	161.91
3	A	1154	1116	76.38
4	A	794	768	107.87
5	A	525	508	39.12
6	A	422	408	14.78
7	A	360	348	1.54
8	A	235	228	103.40
9	B	3756	3631	199.78
10	B	1446	1397	271.26
11	B	1167	1128	84.74
12	B	852	823	330.97
13	B	534	516	24.44
14	B	480	464	41.65
15	B	312	302	57.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.160
O2	0.000	1.267	0.832
O3	0.000	-1.267	0.832
O4	1.248	-0.044	-0.854
O5	-1.248	0.044	-0.854
H6	-1.472	-0.865	-1.104
H7	1.472	0.865	-1.104

	S1	O2	O3	O4	O5	H6	H7
S1		1.4340	1.4340	1.6091	1.6091	2.1247	2.1247
O2	1.4340		2.5343	2.4735	2.4282	3.2343	2.4651
O3	1.4340	2.5343		2.4282	2.4735	2.4651	3.2343
O4	1.6091	2.4735	2.4282		2.4982	2.8526	0.9687
O5	1.6091	2.4282	2.4735	2.4982		0.9687	2.8526
H6	2.1247	3.2343	2.4651	2.8526	0.9687		3.4146
H7	2.1247	2.4651	3.2343	0.9687	2.8526	3.4146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.452	S1	O5	H6	108.452
O2	S1	O3	124.180	O2	S1	O4	108.611
O2	S1	O5	105.726	O3	S1	O4	105.726
O3	S1	O5	108.611	O4	S1	O5	101.838

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	1.009
2	O	-0.423
3	O	-0.423
4	O	-0.312
5	O	-0.312
6	H	0.230
7	H	0.230

	x	y	z	Total
	0.000	0.000	-3.076	3.076
CHELPG
AIM
ESP

	x	y	z
x	4.522	0.270	0.000
y	0.270	5.050	0.002
z	0.000	0.002	4.483

<r²>	103.522
(<r²>)^1/2	10.175

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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