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	hartrees
Energy at 0K	-700.190875
Energy at 298.15K	-700.195786
Nuclear repulsion energy	283.745790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3611	38.84
2	A	1178	1133	195.15
3	A	1133	1089	58.12
4	A	800	769	95.75
5	A	504	484	49.15
6	A	409	393	17.87
7	A	343	330	1.58
8	A	228	219	99.81
9	B	3753	3607	214.66
10	B	1426	1371	254.83
11	B	1148	1103	85.98
12	B	864	831	325.95
13	B	514	494	31.22
14	B	457	439	52.04
15	B	310	298	51.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.166
O2	0.000	1.289	0.834
O3	0.000	-1.289	0.834
O4	1.258	-0.039	-0.865
O5	-1.258	0.039	-0.865
H6	-1.463	-0.888	-1.077
H7	1.463	0.888	-1.077

	S1	O2	O3	O4	O5	H6	H7
S1		1.4523	1.4523	1.6269	1.6269	2.1148	2.1148
O2	1.4523		2.5782	2.4973	2.4562	3.2453	2.4403
O3	1.4523	2.5782		2.4562	2.4973	2.4403	3.2453
O4	1.6269	2.4973	2.4562		2.5172	2.8582	0.9728
O5	1.6269	2.4562	2.4973	2.5172		0.9728	2.8582
H6	2.1148	3.2453	2.4403	2.8582	0.9728		3.4228
H7	2.1148	2.4403	3.2453	0.9728	2.8582	3.4228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	106.131	S1	O5	H6	106.131
O2	S1	O3	125.158	O2	S1	O4	108.261
O2	S1	O5	105.681	O3	S1	O4	105.681
O3	S1	O5	108.261	O4	S1	O5	101.360

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

using model chemistry: B1B95/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	1.020
2	O	-0.408
3	O	-0.408
4	O	-0.301
5	O	-0.301
6	H	0.199
7	H	0.199

	x	y	z	Total
	0.000	0.000	-2.787	2.787
CHELPG
AIM
ESP

	x	y	z
x	3.869	0.324	0.000
y	0.324	4.573	0.000
z	0.000	0.000	3.799

<r²>	104.896
(<r²>)^1/2	10.242

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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