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	hartrees
Energy at 0K	-699.845123
Energy at 298.15K	-699.849993
Nuclear repulsion energy	282.035982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3582	40.39
2	A	1147	1136	42.94
3	A	1121	1109	185.27
4	A	725	717	122.80
5	A	485	480	49.16
6	A	424	419	46.71
7	A	345	341	12.01
8	A	258	255	65.94
9	B	3616	3578	98.98
10	B	1397	1382	251.49
11	B	1136	1124	87.00
12	B	788	780	331.35
13	B	492	487	11.94
14	B	449	444	58.05
15	B	323	320	77.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.174
O2	0.000	1.289	0.842
O3	0.000	-1.289	0.842
O4	1.272	-0.066	-0.866
O5	-1.272	0.066	-0.866
H6	-1.456	-0.835	-1.202
H7	1.456	0.835	-1.202

	S1	O2	O3	O4	O5	H6	H7
S1		1.4517	1.4517	1.6442	1.6442	2.1697	2.1697
O2	1.4517		2.5771	2.5242	2.4555	3.2871	2.5502
O3	1.4517	2.5771		2.4555	2.5242	2.5502	3.2871
O4	1.6442	2.5242	2.4555		2.5481	2.8539	0.9790
O5	1.6442	2.4555	2.5242	2.5481		0.9790	2.8539
H6	2.1697	3.2871	2.5502	2.8539	0.9790		3.3559
H7	2.1697	2.5502	3.2871	0.9790	2.8539	3.3559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.957	S1	O5	H6	108.957
O2	S1	O3	125.149	O2	S1	O4	109.087
O2	S1	O5	104.790	O3	S1	O4	104.790
O3	S1	O5	109.087	O4	S1	O5	101.588

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

using model chemistry: PBEPBE/6-311G*

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	1.085
2	O	-0.411
3	O	-0.411
4	O	-0.568
5	O	-0.568
6	H	0.437
7	H	0.437

	x	y	z	Total
	0.000	0.000	-3.199	3.199
CHELPG
AIM
ESP

	x	y	z
x	4.307	0.298	0.000
y	0.298	4.968	0.000
z	0.000	0.000	4.358

<r²>	106.715
(<r²>)^1/2	10.330

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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