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	hartrees
Energy at 0K	-699.735912
Energy at 298.15K	-699.740613
HF Energy	-699.735912
Nuclear repulsion energy	280.881574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3525	33.34
2	A	1146	1127	61.96
3	A	1137	1118	159.31
4	A	737	725	101.72
5	A	484	476	33.50
6	A	394	388	25.85
7	A	325	319	7.28
8	A	216	212	92.92
9	B	3581	3521	127.90
10	B	1406	1383	230.58
11	B	1148	1129	92.86
12	B	806	792	302.02
13	B	482	474	15.34
14	B	442	434	47.60
15	B	292	287	58.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.170
O2	0.000	1.296	0.843
O3	0.000	-1.296	0.843
O4	1.279	-0.056	-0.871
O5	-1.279	0.056	-0.871
H6	-1.466	-0.875	-1.133
H7	1.466	0.875	-1.133

	S1	O2	O3	O4	O5	H6	H7
S1		1.4605	1.4605	1.6498	1.6498	2.1478	2.1478
O2	1.4605		2.5926	2.5301	2.4719	3.2815	2.4960
O3	1.4605	2.5926		2.4719	2.5301	2.4960	3.2815
O4	1.6498	2.5301	2.4719		2.5597	2.8764	0.9855
O5	1.6498	2.4719	2.5301	2.5597		0.9855	2.8764
H6	2.1478	3.2815	2.4960	2.8764	0.9855		3.4152
H7	2.1478	2.4960	3.2815	0.9855	2.8764	3.4152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	106.432	S1	O5	H6	106.432
O2	S1	O3	125.139	O2	S1	O4	108.720
O2	S1	O5	105.097	O3	S1	O4	105.097
O3	S1	O5	108.720	O4	S1	O5	101.747

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

using model chemistry: PBEPBEultrafine/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	1.153
2	O	-0.435
3	O	-0.435
4	O	-0.579
5	O	-0.579
6	H	0.438
7	H	0.438

	x	y	z	Total
	0.000	0.000	-2.897	2.897
CHELPG
AIM
ESP

	x	y	z
x	4.259	0.313	0.001
y	0.313	4.869	0.003
z	0.001	0.003	4.213

<r²>	106.788
(<r²>)^1/2	10.334

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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