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	hartrees
Energy at 0K	-696.559207
Energy at 298.15K	-696.564482
HF Energy	-696.559207
Nuclear repulsion energy	287.206099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3405	32.99
2	A	1257	1191	209.51
3	A	1117	1058	109.41
4	A	888	841	110.65
5	A	548	519	81.58
6	A	447	424	37.50
7	A	372	352	3.09
8	A	309	293	138.40
9	B	3591	3401	205.79
10	B	1497	1418	261.95
11	B	1150	1089	26.26
12	B	961	911	466.03
13	B	550	521	62.02
14	B	498	472	77.79
15	B	370	350	98.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.154
O2	0.000	1.267	0.833
O3	0.000	-1.267	0.833
O4	1.228	0.017	-0.859
O5	-1.228	-0.017	-0.859
H6	1.612	-0.887	-1.022
H7	-1.612	0.887	-1.022

	S1	O2	O3	O4	O5	H6	H7
S1		1.4371	1.4371	1.5918	1.5918	2.1835	2.1835
O2	1.4371		2.5339	2.4354	2.4527	3.2674	2.4863
O3	1.4371	2.5339		2.4527	2.4354	2.4863	3.2674
O4	1.5918	2.4354	2.4527		2.4558	0.9951	2.9743
O5	1.5918	2.4527	2.4354	2.4558		2.9743	0.9951
H6	2.1835	3.2674	2.4863	0.9951	2.9743		3.6791
H7	2.1835	2.4863	3.2674	2.9743	0.9951	3.6791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	45.704	S1	O5	H6	45.704
O2	S1	O3	123.662	O2	S1	O4	106.930
O2	S1	O5	108.035	O3	S1	O4	108.035
O3	S1	O5	106.930	O4	S1	O5	100.961

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

using model chemistry: M06-2X/3-21G*

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	1.311
2	O	-0.472
3	O	-0.472
4	O	-0.606
5	O	-0.606
6	H	0.422
7	H	0.422

	x	y	z	Total
	0.000	0.000	-2.860	2.860
CHELPG
AIM
ESP

	x	y	z
x	3.157	-0.535	0.000
y	-0.535	3.814	0.000
z	0.000	0.000	2.943

<r²>	102.965
(<r²>)^1/2	10.147

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

using model chemistry: M06-2X/3-21G*

States and conformations

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