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	hartrees
Energy at 0K	-700.354212
Energy at 298.15K	-700.359136
HF Energy	-700.354212
Nuclear repulsion energy	282.911415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3616	55.71
2	A	1152	1112	57.02
3	A	1141	1101	191.74
4	A	759	732	120.65
5	A	499	482	52.23
6	A	413	399	23.78
7	A	352	340	6.26
8	A	251	242	87.52
9	B	3741	3612	184.60
10	B	1401	1353	286.92
11	B	1152	1112	89.69
12	B	813	785	341.60
13	B	510	493	21.93
14	B	463	447	49.93
15	B	309	299	71.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.170
O2	0.000	1.288	0.839
O3	0.000	-1.288	0.839
O4	1.266	-0.048	-0.865
O5	-1.266	0.048	-0.865
H6	-1.450	-0.859	-1.159
H7	1.450	0.859	-1.159

	S1	O2	O3	O4	O5	H6	H7
S1		1.4512	1.4512	1.6363	1.6363	2.1460	2.1460
O2	1.4512		2.5758	2.5086	2.4584	3.2713	2.5055
O3	1.4512	2.5758		2.4584	2.5086	2.5055	3.2713
O4	1.6363	2.5086	2.4584		2.5341	2.8492	0.9711
O5	1.6363	2.4584	2.5086	2.5341		0.9711	2.8492
H6	2.1460	3.2713	2.5055	2.8492	0.9711		3.3696
H7	2.1460	2.5055	3.2713	0.9711	2.8492	3.3696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.055	S1	O5	H6	108.055
O2	S1	O3	125.114	O2	S1	O4	108.536
O2	S1	O5	105.386	O3	S1	O4	105.386
O3	S1	O5	108.536	O4	S1	O5	101.493

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

using model chemistry: B3LYP/TZVP

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	0.795
2	O	-0.351
3	O	-0.351
4	O	-0.362
5	O	-0.362
6	H	0.315
7	H	0.315

	x	y	z	Total
	0.000	0.000	-3.106	3.106
CHELPG
AIM
ESP

	x	y	z
x	4.507	0.246	0.000
y	0.246	5.244	0.000
z	0.000	0.000	4.540

<r²>	106.352
(<r²>)^1/2	10.313

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

using model chemistry: B3LYP/TZVP

States and conformations

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