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	hartrees
Energy at 0K	-700.385299
Energy at 298.15K	-700.390482
HF Energy	-700.385299
Nuclear repulsion energy	291.659376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3658	49.11
2	A	1266	1212	183.91
3	A	1143	1094	71.52
4	A	860	823	107.81
5	A	553	530	46.43
6	A	443	425	13.68
7	A	379	363	1.54
8	A	244	234	107.93
9	B	3817	3654	220.61
10	B	1520	1455	291.53
11	B	1165	1115	91.72
12	B	915	876	348.65
13	B	565	541	32.72
14	B	501	480	43.92
15	B	327	313	58.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.154
O2	0.000	1.247	0.818
O3	0.000	-1.247	0.818
O4	1.226	-0.042	-0.836
O5	-1.226	0.042	-0.836
H6	-1.453	-0.859	-1.092
H7	1.453	0.859	-1.092

	S1	O2	O3	O4	O5	H6	H7
S1		1.4126	1.4126	1.5764	1.5764	2.0982	2.0982
O2	1.4126		2.4942	2.4288	2.3851	3.1929	2.4307
O3	1.4126	2.4942		2.3851	2.4288	2.4307	3.1929
O4	1.5764	2.4288	2.3851		2.4538	2.8125	0.9641
O5	1.5764	2.3851	2.4288	2.4538		0.9641	2.8125
H6	2.0982	3.1929	2.4307	2.8125	0.9641		3.3758
H7	2.0982	2.4307	3.1929	0.9641	2.8125	3.3758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.961	S1	O5	H6	108.961
O2	S1	O3	123.975	O2	S1	O4	108.573
O2	S1	O5	105.741	O3	S1	O4	105.741
O3	S1	O5	108.573	O4	S1	O5	102.208

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

using model chemistry: B1B95/cc-pV(T+d)Z

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	0.927
2	O	-0.414
3	O	-0.414
4	O	-0.292
5	O	-0.292
6	H	0.242
7	H	0.242

	x	y	z	Total
	0.000	0.000	-3.163	3.163
CHELPG
AIM
ESP

	x	y	z
x	4.311	0.253	0.000
y	0.253	4.843	0.000
z	0.000	0.000	4.281

<r²>	100.384
(<r²>)^1/2	10.019

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

using model chemistry: B1B95/cc-pV(T+d)Z

States and conformations

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