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	hartrees
Energy at 0K	-695.971957
Energy at 298.15K	-695.975910
Nuclear repulsion energy	262.130528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3243	5.35
2	A	1162	1152	113.20
3	A	978	969	46.50
4	A	634	628	33.46
5	A	399	395	18.14
6	A	360	357	41.75
7	A	238	236	0.01
8	A	154	152	5.46
9	B	3273	3243	56.38
10	B	1208	1197	52.61
11	B	1079	1069	76.02
12	B	710	703	188.20
13	B	366	363	79.55
14	B	362	359	13.60
15	B	184	182	193.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.174
O2	-1.371	-0.098	0.954
O3	1.371	0.098	0.954
O4	0.000	1.269	-1.047
O5	0.000	-1.269	-1.047
H6	0.601	1.988	-0.647
H7	-0.601	-1.988	-0.647

	S1	O2	O3	O4	O5	H6	H7
S1		1.5807	1.5807	1.7614	1.7614	2.2336	2.2336
O2	1.5807		2.7491	2.7850	2.6943	3.2875	2.5946
O3	1.5807	2.7491		2.6943	2.7850	2.5946	3.2875
O4	1.7614	2.7850	2.6943		2.5384	1.0190	3.3364
O5	1.7614	2.6943	2.7850	2.5384		3.3364	1.0190
H6	2.2336	3.2875	2.5946	1.0190	3.3364		4.1542
H7	2.2336	2.5946	3.2875	3.3364	1.0190	4.1542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	38.130	S1	O5	H6	38.130
O2	S1	O3	120.816	O2	S1	O4	112.770
O2	S1	O5	107.324	O3	S1	O4	107.324
O3	S1	O5	112.770	O4	S1	O5	92.204

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

using model chemistry: PBEPBE/3-21G

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	1.323
2	O	-0.498
3	O	-0.498
4	O	-0.534
5	O	-0.534
6	H	0.371
7	H	0.371

	x	y	z	Total
	0.000	0.000	-0.494	0.494
CHELPG
AIM
ESP

	x	y	z
x	4.635	0.841	0.000
y	0.841	5.048	0.000
z	0.000	0.000	4.443

<r²>	119.980
(<r²>)^1/2	10.954

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

using model chemistry: PBEPBE/3-21G

States and conformations

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