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	hartrees
Energy at 0K	-700.229267
Energy at 298.15K	-700.234095
Nuclear repulsion energy	281.297013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3600	37.73
2	A	1145	1111	28.05
3	A	1143	1108	210.78
4	A	761	738	98.45
5	A	490	476	44.57
6	A	401	389	17.69
7	A	337	327	2.51
8	A	226	219	94.80
9	B	3708	3597	186.28
10	B	1393	1351	238.84
11	B	1151	1116	84.33
12	B	825	800	314.83
13	B	500	485	24.65
14	B	450	437	47.94
15	B	301	292	53.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.170
O2	0.000	1.298	0.843
O3	0.000	-1.298	0.843
O4	1.271	-0.044	-0.875
O5	-1.271	0.044	-0.875
H6	-1.470	-0.884	-1.101
H7	1.470	0.884	-1.101

	S1	O2	O3	O4	O5	H6	H7
S1		1.4617	1.4617	1.6454	1.6454	2.1351	2.1351
O2	1.4617		2.5952	2.5226	2.4769	3.2712	2.4718
O3	1.4617	2.5952		2.4769	2.5226	2.4718	3.2712
O4	1.6454	2.5226	2.4769		2.5430	2.8757	0.9762
O5	1.6454	2.4769	2.5226	2.5430		0.9762	2.8757
H6	2.1351	3.2712	2.4718	2.8757	0.9762		3.4312
H7	2.1351	2.4718	3.2712	0.9762	2.8757	3.4312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	106.233	S1	O5	H6	106.233
O2	S1	O3	125.183	O2	S1	O4	108.416
O2	S1	O5	105.570	O3	S1	O4	105.570
O3	S1	O5	108.416	O4	S1	O5	101.207

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

using model chemistry: B3LYP/cc-pVDZ

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	1.039
2	O	-0.409
3	O	-0.409
4	O	-0.303
5	O	-0.303
6	H	0.193
7	H	0.193

	x	y	z	Total
	0.000	0.000	-2.783	2.783
CHELPG
AIM
ESP

	x	y	z
x	3.977	0.339	0.000
y	0.339	4.658	0.000
z	0.000	0.000	3.908

<r²>	106.536
(<r²>)^1/2	10.322

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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