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	hartrees
Energy at 0K	-700.418316
Energy at 298.15K	-700.423308
HF Energy	-700.418316
Nuclear repulsion energy	286.542265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3629	45.41
2	A	1185	1147	163.77
3	A	1151	1113	73.56
4	A	787	761	107.18
5	A	522	505	36.21
6	A	418	405	14.16
7	A	357	345	1.22
8	A	235	228	101.21
9	B	3746	3625	203.70
10	B	1431	1384	287.67
11	B	1163	1126	86.10
12	B	840	813	321.95
13	B	531	514	22.24
14	B	477	461	40.10
15	B	313	303	56.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.154
O2	0.000	1.257	0.828
O3	0.000	-1.257	0.828
O4	1.241	-0.044	-0.846
O5	-1.241	0.044	-0.846
H6	-1.506	-0.854	-1.089
H7	1.506	0.854	-1.089

	S1	O2	O3	O4	O5	H6	H7
S1		1.4267	1.4267	1.5939	1.5939	2.1314	2.1314
O2	1.4267		2.5147	2.4564	2.4113	3.2251	2.4714
O3	1.4267	2.5147		2.4113	2.4564	2.4714	3.2251
O4	1.5939	2.4564	2.4113		2.4834	2.8744	0.9669
O5	1.5939	2.4113	2.4564	2.4834		0.9669	2.8744
H6	2.1314	3.2251	2.4714	2.8744	0.9669		3.4625
H7	2.1314	2.4714	3.2251	0.9669	2.8744	3.4625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	110.255	S1	O5	H6	110.255
O2	S1	O3	123.595	O2	S1	O4	108.690
O2	S1	O5	105.794	O3	S1	O4	105.794
O3	S1	O5	108.690	O4	S1	O5	102.342

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

using model chemistry: B3LYPultrafine/aug-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	2.124
2	O	-0.767
3	O	-0.767
4	O	-0.452
5	O	-0.452
6	H	0.157
7	H	0.157

	x	y	z	Total
	0.000	0.000	-3.053	3.053
CHELPG
AIM
ESP

	x	y	z
x	5.412	0.222	0.000
y	0.222	5.761	0.000
z	0.000	0.000	5.358

<r²>	103.956
(<r²>)^1/2	10.196

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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