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	hartrees
Energy at 0K	-699.764619
Energy at 298.15K	-699.769254
Nuclear repulsion energy	278.241766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3579	30.14
2	A	1111	1105	156.98
3	A	1099	1092	54.77
4	A	720	716	92.30
5	A	462	460	31.76
6	A	384	381	17.49
7	A	316	314	3.17
8	A	207	206	86.69
9	B	3597	3576	144.95
10	B	1360	1352	207.58
11	B	1108	1101	81.34
12	B	786	781	289.74
13	B	474	471	15.91
14	B	426	424	46.98
15	B	289	287	44.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.173
O2	0.000	1.313	0.847
O3	0.000	-1.313	0.847
O4	1.289	-0.051	-0.883
O5	-1.289	0.051	-0.883
H6	-1.466	-0.893	-1.101
H7	1.466	0.893	-1.101

	S1	O2	O3	O4	O5	H6	H7
S1		1.4762	1.4762	1.6676	1.6676	2.1380	2.1380
O2	1.4762		2.6268	2.5533	2.4999	3.2886	2.4743
O3	1.4762	2.6268		2.4999	2.5533	2.4743	3.2886
O4	1.6676	2.5533	2.4999		2.5801	2.8886	0.9854
O5	1.6676	2.4999	2.5533	2.5801		0.9854	2.8886
H6	2.1380	3.2886	2.4743	2.8886	0.9854		3.4327
H7	2.1380	2.4743	3.2886	0.9854	2.8886	3.4327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	104.435	S1	O5	H6	104.435
O2	S1	O3	125.672	O2	S1	O4	108.464
O2	S1	O5	105.183	O3	S1	O4	105.183
O3	S1	O5	108.464	O4	S1	O5	101.356

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

using model chemistry: PBEPBE/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	0.914
2	O	-0.369
3	O	-0.369
4	O	-0.277
5	O	-0.277
6	H	0.189
7	H	0.189

	x	y	z	Total
	0.000	0.000	-2.594	2.594
CHELPG
AIM
ESP

	x	y	z
x	4.229	0.351	0.000
y	0.351	4.929	0.000
z	0.000	0.000	4.136

<r²>	108.294
(<r²>)^1/2	10.406

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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