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	hartrees
Energy at 0K	-699.751676
Energy at 298.15K	-699.756655
HF Energy	-699.751676
Nuclear repulsion energy	286.153912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3573	44.67
2	A	1220	1160	178.94
3	A	1181	1122	90.50
4	A	822	781	106.59
5	A	529	502	53.23
6	A	422	401	22.82
7	A	354	336	4.07
8	A	232	220	111.80
9	B	3755	3569	201.84
10	B	1482	1408	286.58
11	B	1196	1137	105.58
12	B	888	844	340.40
13	B	528	502	32.30
14	B	476	453	51.12
15	B	311	295	67.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.162
O2	0.000	1.274	0.830
O3	0.000	-1.274	0.830
O4	1.249	-0.043	-0.855
O5	-1.249	0.043	-0.855
H6	-1.463	-0.873	-1.105
H7	1.463	0.873	-1.105

	S1	O2	O3	O4	O5	H6	H7
S1		1.4384	1.4384	1.6114	1.6114	2.1236	2.1236
O2	1.4384		2.5479	2.4764	2.4322	3.2397	2.4590
O3	1.4384	2.5479		2.4322	2.4764	2.4590	3.2397
O4	1.6114	2.4764	2.4322		2.4996	2.8475	0.9731
O5	1.6114	2.4322	2.4764	2.4996		0.9731	2.8475
H6	2.1236	3.2397	2.4590	2.8475	0.9731		3.4076
H7	2.1236	2.4590	3.2397	0.9731	2.8475	3.4076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.940	S1	O5	H6	107.940
O2	S1	O3	124.671	O2	S1	O4	108.449
O2	S1	O5	105.646	O3	S1	O4	105.646
O3	S1	O5	108.449	O4	S1	O5	101.718

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

using model chemistry: PBE1PBE/6-31G*

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	1.289
2	O	-0.485
3	O	-0.485
4	O	-0.625
5	O	-0.625
6	H	0.465
7	H	0.465

	x	y	z	Total
	0.000	0.000	-3.097	3.097
CHELPG
AIM
ESP

	x	y	z
x	3.895	0.289	0.000
y	0.289	4.492	0.000
z	0.000	0.000	3.860

<r²>	103.658
(<r²>)^1/2	10.181

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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