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	hartrees
Energy at 0K	-700.448317
Energy at 298.15K	-700.453416
HF Energy	-700.448317
Nuclear repulsion energy	289.118781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3632	48.37
2	A	1220	1174	174.81
3	A	1149	1106	74.71
4	A	813	782	111.71
5	A	540	520	40.67
6	A	434	418	15.09
7	A	371	358	1.99
8	A	249	240	104.43
9	B	3769	3628	203.63
10	B	1469	1414	295.18
11	B	1165	1122	86.99
12	B	867	835	347.73
13	B	550	529	25.40
14	B	494	475	41.37
15	B	325	312	60.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.153
O2	0.000	1.250	0.823
O3	0.000	-1.250	0.823
O4	1.234	0.043	-0.840
O5	-1.234	-0.043	-0.840
H6	1.498	-0.853	-1.085
H7	-1.498	0.853	-1.085

	S1	O2	O3	O4	O5	H6	H7
S1		1.4179	1.4179	1.5843	1.5843	2.1222	2.1222
O2	1.4179		2.4994	2.3963	2.4408	3.2101	2.4573
O3	1.4179	2.4994		2.4408	2.3963	2.4573	3.2101
O4	1.5843	2.3963	2.4408		2.4697	0.9661	2.8604
O5	1.5843	2.4408	2.3963	2.4697		2.8604	0.9661
H6	2.1222	3.2101	2.4573	0.9661	2.8604		3.4484
H7	2.1222	2.4573	3.2101	2.8604	0.9661	3.4484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	46.942	S1	O5	H6	46.942
O2	S1	O3	123.627	O2	S1	O4	105.781
O2	S1	O5	108.656	O3	S1	O4	108.656
O3	S1	O5	105.781	O4	S1	O5	102.415

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

using model chemistry: B3LYP/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	0.908
2	O	-0.405
3	O	-0.405
4	O	-0.277
5	O	-0.277
6	H	0.228
7	H	0.228

	x	y	z	Total
	0.000	0.000	-3.151	3.151
CHELPG
AIM
ESP

	x	y	z
x	4.587	-0.246	0.000
y	-0.246	5.127	0.000
z	0.000	0.000	4.569

<r²>	102.226
(<r²>)^1/2	10.111

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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