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	hartrees
Energy at 0K	-700.364445
Energy at 298.15K	-700.369512
HF Energy	-700.364445
Nuclear repulsion energy	289.310715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3648	46.62
2	A	1227	1176	181.16
3	A	1143	1096	67.85
4	A	834	799	103.59
5	A	535	513	42.31
6	A	428	410	12.60
7	A	364	349	0.81
8	A	231	222	105.17
9	B	3802	3644	222.37
10	B	1474	1413	295.52
11	B	1163	1114	91.03
12	B	890	853	328.38
13	B	546	523	29.63
14	B	485	465	43.39
15	B	316	303	54.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.153
O2	0.000	1.253	0.822
O3	0.000	-1.253	0.822
O4	1.230	0.043	-0.840
O5	-1.230	-0.043	-0.840
H6	1.484	-0.856	-1.077
H7	-1.484	0.856	-1.077

	S1	O2	O3	O4	O5	H6	H7
S1		1.4201	1.4201	1.5816	1.5816	2.1091	2.1091
O2	1.4201		2.5053	2.3958	2.4401	3.2023	2.4430
O3	1.4201	2.5053		2.4401	2.3958	2.4430	3.2023
O4	1.5816	2.3958	2.4401		2.4620	0.9633	2.8435
O5	1.5816	2.4401	2.3958	2.4620		2.8435	0.9633
H6	2.1091	3.2023	2.4430	0.9633	2.8435		3.4264
H7	2.1091	2.4430	3.2023	2.8435	0.9633	3.4264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	46.963	S1	O5	H6	46.963
O2	S1	O3	123.781	O2	S1	O4	105.780
O2	S1	O5	108.644	O3	S1	O4	108.644
O3	S1	O5	105.780	O4	S1	O5	102.216

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

using model chemistry: B1B95/aug-cc-pVTZ

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	1.839
2	O	-0.708
3	O	-0.708
4	O	-0.399
5	O	-0.399
6	H	0.187
7	H	0.187

	x	y	z	Total
	0.000	0.000	-3.077	3.077
CHELPG
AIM
ESP

	x	y	z
x	5.200	-0.218	0.000
y	-0.218	5.574	0.000
z	0.000	0.000	5.149

<r²>	102.035
(<r²>)^1/2	10.101

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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