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	hartrees
Energy at 0K	-700.301320
Energy at 298.15K	-700.306443
HF Energy	-700.301320
Nuclear repulsion energy	289.227721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3676	48.75
2	A	1247	1192	182.83
3	A	1163	1112	71.70
4	A	840	803	111.93
5	A	545	521	45.86
6	A	434	415	12.67
7	A	374	357	1.41
8	A	237	226	108.26
9	B	3841	3672	218.74
10	B	1498	1432	294.00
11	B	1182	1130	91.86
12	B	894	855	341.33
13	B	556	532	31.38
14	B	497	475	42.90
15	B	317	303	60.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.153
O2	0.000	1.252	0.824
O3	0.000	-1.252	0.824
O4	1.230	0.042	-0.842
O5	-1.230	-0.042	-0.842
H6	1.483	-0.856	-1.080
H7	-1.483	0.856	-1.080

	S1	O2	O3	O4	O5	H6	H7
S1		1.4202	1.4202	1.5827	1.5827	2.1099	2.1099
O2	1.4202		2.5040	2.3981	2.4415	3.2039	2.4450
O3	1.4202	2.5040		2.4415	2.3981	2.4450	3.2039
O4	1.5827	2.3981	2.4415		2.4620	0.9626	2.8429
O5	1.5827	2.4415	2.3981	2.4620		2.8429	0.9626
H6	2.1099	3.2039	2.4450	0.9626	2.8429		3.4248
H7	2.1099	2.4450	3.2039	2.8429	0.9626	3.4248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	47.016	S1	O5	H6	47.016
O2	S1	O3	123.659	O2	S1	O4	105.864
O2	S1	O5	108.667	O3	S1	O4	108.667
O3	S1	O5	105.864	O4	S1	O5	102.120

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

using model chemistry: wB97X-D/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	0.977
2	O	-0.421
3	O	-0.421
4	O	-0.291
5	O	-0.291
6	H	0.223
7	H	0.223

	x	y	z	Total
	0.000	0.000	-3.186	3.186
CHELPG
AIM
ESP

	x	y	z
x	4.373	-0.235	0.000
y	-0.235	4.944	0.000
z	0.000	0.000	4.358

<r²>	101.882
(<r²>)^1/2	10.094

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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