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	hartrees
Energy at 0K	-700.261157
Energy at 298.15K	-700.266022
HF Energy	-700.261157
Nuclear repulsion energy	284.116337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3623	39.50
2	A	1150	1132	108.85
3	A	1135	1117	101.14
4	A	733	722	108.58
5	A	498	490	25.47
6	A	408	401	16.14
7	A	345	339	3.12
8	A	233	229	85.86
9	B	3676	3620	148.99
10	B	1398	1376	256.40
11	B	1144	1127	82.05
12	B	787	775	303.28
13	B	507	499	12.09
14	B	459	452	36.21
15	B	310	305	51.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.166
O2	0.000	1.277	0.838
O3	0.000	-1.277	0.838
O4	1.265	0.056	-0.862
O5	-1.265	-0.056	-0.862
H6	1.455	-0.857	-1.137
H7	-1.455	0.857	-1.137

	S1	O2	O3	O4	O5	H6	H7
S1		1.4433	1.4433	1.6306	1.6306	2.1326	2.1326
O2	1.4433		2.5542	2.4455	2.5035	3.2514	2.4887
O3	1.4433	2.5542		2.5035	2.4455	2.4887	3.2514
O4	1.6306	2.4455	2.5035		2.5316	0.9725	2.8484
O5	1.6306	2.5035	2.4455	2.5316		2.8484	0.9725
H6	2.1326	3.2514	2.4887	0.9725	2.8484		3.3774
H7	2.1326	2.4887	3.2514	2.8484	0.9725	3.3774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	47.931	S1	O5	H6	47.931
O2	S1	O3	124.471	O2	S1	O4	105.256
O2	S1	O5	108.914	O3	S1	O4	108.914
O3	S1	O5	105.256	O4	S1	O5	101.848

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

using model chemistry: B97D3/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	2.067
2	O	-0.753
3	O	-0.753
4	O	-0.427
5	O	-0.427
6	H	0.147
7	H	0.147

	x	y	z	Total
	0.000	0.000	-2.935	2.935
CHELPG
AIM
ESP

	x	y	z
x	5.704	-0.216	0.000
y	-0.216	6.042	0.000
z	0.000	0.000	5.663

<r²>	105.185
(<r²>)^1/2	10.256

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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