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	hartrees
Energy at 0K	-698.286332
Energy at 298.15K	-698.291854
HF Energy	-698.286332
Nuclear repulsion energy	296.730117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4106	3722	67.68
2	A	1360	1233	251.97
3	A	1249	1132	95.82
4	A	978	887	110.42
5	A	630	571	75.96
6	A	488	442	10.81
7	A	427	387	0.60
8	A	271	246	130.34
9	B	4101	3717	337.52
10	B	1605	1455	419.61
11	B	1271	1152	113.80
12	B	1027	931	397.33
13	B	641	581	63.45
14	B	564	511	47.14
15	B	347	314	74.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.146
O2	0.000	1.225	0.813
O3	0.000	-1.225	0.813
O4	1.208	0.028	-0.826
O5	-1.208	-0.028	-0.826
H6	1.460	-0.852	-1.064
H7	-1.460	0.852	-1.064

	S1	O2	O3	O4	O5	H6	H7
S1		1.3950	1.3950	1.5505	1.5505	2.0786	2.0786
O2	1.3950		2.4508	2.3616	2.3907	3.1573	2.4065
O3	1.3950	2.4508		2.3907	2.3616	2.4065	3.1573
O4	1.5505	2.3616	2.3907		2.4160	0.9462	2.8017
O5	1.5505	2.3907	2.3616	2.4160		2.8017	0.9462
H6	2.0786	3.1573	2.4065	0.9462	2.8017		3.3803
H7	2.0786	2.4065	3.1573	2.8017	0.9462	3.3803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	46.928	S1	O5	H6	46.928
O2	S1	O3	122.904	O2	S1	O4	106.476
O2	S1	O5	108.396	O3	S1	O4	108.396
O3	S1	O5	106.476	O4	S1	O5	102.356

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

using model chemistry: HF/Def2TZVPP

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	1.323
2	O	-0.546
3	O	-0.546
4	O	-0.372
5	O	-0.372
6	H	0.257
7	H	0.257

	x	y	z	Total
	0.000	0.000	-3.533	3.533
CHELPG
AIM
ESP

	x	y	z
x	3.888	-0.207	0.000
y	-0.207	4.366	0.000
z	0.000	0.000	3.885

<r²>	98.035
(<r²>)^1/2	9.901

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

using model chemistry: HF/Def2TZVPP

States and conformations

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