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	hartrees
Energy at 0K	-696.302473
Energy at 298.15K	-696.306325
HF Energy	-696.302473
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	3261	5.87
2	A	1171	1152	106.77
3	A	973	957	50.80
4	A	617	607	38.19
5	A	396	389	16.34
6	A	339	334	46.09
7	A	242	237	0.02
8	A	137	135	12.03
9	B	3318	3261	64.81
10	B	1217	1197	54.37
11	B	1080	1062	75.56
12	B	691	679	194.67
13	B	361	355	22.11
14	B	357	351	59.70
15	B	166	163	201.75

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.173
O2	1.371	0.088	0.949
O3	-1.371	-0.088	0.949
O4	0.000	-1.283	-1.040
O5	0.000	1.283	-1.040
H6	-0.630	-1.977	-0.658
H7	0.630	1.977	-0.658

	S1	O2	O3	O4	O5	H6	H7
S1		1.5784	1.5784	1.7655	1.7655	2.2357	2.2357
O2	1.5784		2.7485	2.7779	2.6953	3.2951	2.5891
O3	1.5784	2.7485		2.6953	2.7779	2.5891	3.2951
O4	1.7655	2.7779	2.6953		2.5666	1.0121	3.3429
O5	1.7655	2.6953	2.7779	2.5666		3.3429	1.0121
H6	2.2357	3.2951	2.5891	1.0121	3.3429		4.1509
H7	2.2357	2.5891	3.2951	3.3429	1.0121	4.1509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	38.064	S1	O5	H6	38.064
O2	S1	O3	121.075	O2	S1	O4	112.232
O2	S1	O5	107.291	O3	S1	O4	107.291
O3	S1	O5	112.232	O4	S1	O5	93.250

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

using model chemistry: B97D3/3-21G

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	1.383
2	O	-0.517
3	O	-0.517
4	O	-0.550
5	O	-0.550
6	H	0.375
7	H	0.375

	x	y	z	Total
	0.000	0.000	-0.520	0.520
CHELPG
AIM
ESP

	x	y	z
x	4.645	0.827	0.000
y	0.827	4.990	0.000
z	0.000	0.000	4.402

<r²>	120.072
(<r²>)^1/2	10.958

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

using model chemistry: B97D3/3-21G

States and conformations

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