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	hartrees
Energy at 0K	-699.975493
Energy at 298.15K	-699.980428
HF Energy	-699.975493
Nuclear repulsion energy	286.037961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3618	40.22
2	A	1175	1161	153.13
3	A	1111	1098	65.20
4	A	764	755	104.56
5	A	509	503	29.84
6	A	417	412	16.68
7	A	352	348	3.03
8	A	238	235	92.11
9	B	3658	3614	156.78
10	B	1427	1409	253.20
11	B	1127	1113	82.33
12	B	824	814	319.09
13	B	519	513	16.25
14	B	467	462	39.89
15	B	319	315	52.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.154
O2	0.000	1.259	0.825
O3	0.000	-1.259	0.825
O4	1.242	0.050	-0.844
O5	-1.242	-0.050	-0.844
H6	1.504	-0.855	-1.086
H7	-1.504	0.855	-1.086

	S1	O2	O3	O4	O5	H6	H7
S1		1.4266	1.4266	1.5940	1.5940	2.1286	2.1286
O2	1.4266		2.5172	2.4061	2.4581	3.2224	2.4655
O3	1.4266	2.5172		2.4581	2.4061	2.4655	3.2224
O4	1.5940	2.4061	2.4581		2.4866	0.9731	2.8722
O5	1.5940	2.4581	2.4061	2.4866		2.8722	0.9731
H6	2.1286	3.2224	2.4655	0.9731	2.8722		3.4606
H7	2.1286	2.4655	3.2224	2.8722	0.9731	3.4606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	46.872	S1	O5	H6	46.872
O2	S1	O3	123.829	O2	S1	O4	105.474
O2	S1	O5	108.810	O3	S1	O4	108.810
O3	S1	O5	105.474	O4	S1	O5	102.520

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.712
2	O	-0.348
3	O	-0.348
4	O	-0.239
5	O	-0.239
6	H	0.230
7	H	0.230

	x	y	z	Total
	0.000	0.000	-3.006	3.006
CHELPG
AIM
ESP

	x	y	z
x	4.873	-0.254	0.000
y	-0.254	5.431	0.000
z	0.000	0.000	4.848

<r²>	103.868
(<r²>)^1/2	10.192

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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