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	hartrees
Energy at 0K	-75.199179
Energy at 298.15K	-75.204068
Nuclear repulsion energy	111.012070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3606	42.61
2	A	1163	1128	26.05
3	A	1142	1107	227.53
4	A	758	735	107.72
5	A	497	481	49.82
6	A	415	402	31.10
7	A	344	333	5.88
8	A	244	237	90.01
9	B	3716	3602	143.47
10	B	1396	1353	275.02
11	B	1166	1131	108.55
12	B	819	794	322.75
13	B	502	486	23.49
14	B	455	441	52.93
15	B	321	311	65.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.218
O2	0.000	1.294	0.893
O3	0.000	-1.294	0.893
O4	1.271	-0.047	-0.819
O5	-1.271	0.047	-0.819
H6	-1.460	-0.869	-1.099
H7	1.460	0.869	-1.099

	S1	O2	O3	O4	O5	H6	H7
S1		1.4595	1.4595	1.6411	1.6411	2.1501	2.1501
O2	1.4595		2.5880	2.5192	2.4699	3.2834	2.5061
O3	1.4595	2.5880		2.4699	2.5192	2.5061	3.2834
O4	1.6411	2.5192	2.4699		2.5441	2.8663	0.9772
O5	1.6411	2.4699	2.5192	2.5441		0.9772	2.8663
H6	2.1501	3.2834	2.5061	2.8663	0.9772		3.3994
H7	2.1501	2.5061	3.2834	0.9772	2.8663	3.3994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.691	S1	O5	H6	107.691
O2	S1	O3	124.900	O2	S1	O4	108.535
O2	S1	O5	105.462	O3	S1	O4	105.462
O3	S1	O5	108.535	O4	S1	O5	101.628

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	0.815
2	O	-0.362
3	O	-0.362
4	O	-0.496
5	O	-0.496
6	H	0.450
7	H	0.450

	x	y	z	Total
	0.000	0.000	-3.121	3.121
CHELPG
AIM
ESP

	x	y	z
x	4.496	0.266	0.000
y	0.266	5.104	0.000
z	0.000	0.000	4.474

<r²>	86.981
(<r²>)^1/2	9.326

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)