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	hartrees
Energy at 0K	-74.919673
Energy at 298.15K	-74.923346
Nuclear repulsion energy	100.735621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3456	61.73
2	A	1109	1081	26.82
3	A	810	789	119.86
4	A	589	574	66.85
5	A	335	326	97.15
6	A	310	302	35.59
7	A	228	222	7.03
8	A	175	170	44.51
9	B	3543	3453	116.24
10	B	1165	1135	71.59
11	B	888	866	64.59
12	B	643	627	197.70
13	B	320	312	4.01
14	B	306	298	67.64
15	B	222	216	89.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.249
O2	0.000	1.442	1.000
O3	0.000	-1.442	1.000
O4	1.387	-0.063	-0.923
O5	-1.387	0.063	-0.923
H6	-1.586	-0.866	-1.209
H7	1.586	0.866	-1.209

	S1	O2	O3	O4	O5	H6	H7
S1		1.6253	1.6253	1.8170	1.8170	2.3221	2.3221
O2	1.6253		2.8835	2.8080	2.7421	3.5666	2.7794
O3	1.6253	2.8835		2.7421	2.8080	2.7794	3.5666
O4	1.8170	2.8080	2.7421		2.7773	3.0928	0.9929
O5	1.8170	2.7421	2.8080	2.7773		0.9929	3.0928
H6	2.3221	3.5666	2.7794	3.0928	0.9929		3.6139
H7	2.3221	2.7794	3.5666	0.9929	3.0928	3.6139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.831	S1	O5	H6	107.831
O2	S1	O3	125.012	O2	S1	O4	109.189
O2	S1	O5	105.472	O3	S1	O4	105.472
O3	S1	O5	109.189	O4	S1	O5	99.681

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

using model chemistry: B3LYP/CEP-121G

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	0.983
2	O	-0.379
3	O	-0.379
4	O	-0.503
5	O	-0.503
6	H	0.391
7	H	0.391

	x	y	z	Total
	0.000	0.000	-2.938	2.938
CHELPG
AIM
ESP

	x	y	z
x	5.924	0.279	0.000
y	0.279	6.658	0.000
z	0.000	0.000	6.007

<r²>	103.101
(<r²>)^1/2	10.154

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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