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	hartrees
Energy at 0K	-703.624447
Energy at 298.15K	-703.632176
HF Energy	-703.624447
Nuclear repulsion energy	346.398148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3061	13.59
2	A	3170	3042	13.92
3	A	3168	3039	15.88
4	A	3125	2999	28.00
5	A	3079	2954	27.75
6	A	3042	2919	57.03
7	A	1547	1484	13.60
8	A	1545	1482	4.91
9	A	1530	1468	4.70
10	A	1526	1464	6.46
11	A	1488	1428	4.11
12	A	1474	1415	1.21
13	A	1200	1151	96.07
14	A	1194	1145	1.83
15	A	1187	1139	26.05
16	A	1180	1132	5.08
17	A	1172	1124	6.50
18	A	1028	986	126.37
19	A	989	949	202.04
20	A	715	686	91.84
21	A	652	626	207.07
22	A	547	525	13.69
23	A	442	424	2.72
24	A	362	347	7.32
25	A	269	258	5.44
26	A	210	201	7.58
27	A	147	141	3.64
28	A	125	120	2.81
29	A	91	87	4.23
30	A	55	52	3.79

Atom	x (Å)	y (Å)	z (Å)
S1	-0.024	0.594	-0.483
O2	-0.058	1.388	0.751
O3	-0.892	-0.790	-0.192
O4	1.387	-0.183	-0.625
C5	-2.246	-0.588	0.240
C6	1.963	-0.797	0.552
H7	-2.682	-1.584	0.320
H8	2.957	-1.123	0.245
H9	-2.273	-0.086	1.211
H10	-2.815	-0.003	-0.494
H11	2.035	-0.067	1.362
H12	1.360	-1.653	0.863

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4683	1.6584	1.6178	2.6178	2.6376	3.5284	3.5165	2.8961	2.8540	2.8423	2.9627
O2	1.4683		2.5158	2.5401	2.9922	2.9834	3.9883	3.9562	2.7002	3.3301	2.6207	3.3579
O3	1.6584	2.5158		2.3976	1.4358	2.9504	2.0245	3.8876	2.0913	2.1003	3.3911	2.6325
O4	1.6178	2.5401	2.3976		3.7565	1.4468	4.4061	2.0255	4.0961	4.2087	2.0924	2.0913
C5	2.6178	2.9922	1.4358	3.7565		4.2261	1.0906	5.2303	1.0937	1.0976	4.4556	3.8117
C6	2.6376	2.9834	2.9504	1.4468	4.2261		4.7172	1.0897	4.3459	4.9560	1.0927	1.0924
H7	3.5284	3.9883	2.0245	4.4061	1.0906	4.7172		5.6581	1.7906	1.7834	5.0628	4.0792
H8	3.5165	3.9562	3.8876	2.0255	5.2303	1.0897	5.6581		5.4185	5.9263	1.7926	1.7921
H9	2.8961	2.7002	2.0913	4.0961	1.0937	4.3459	1.7906	5.4185		1.7912	4.3102	3.9724
H10	2.8540	3.3301	2.1003	4.2087	1.0976	4.9560	1.7834	5.9263	1.7912		5.1932	4.6906
H11	2.8423	2.6207	3.3911	2.0924	4.4556	1.0927	5.0628	1.7926	4.3102	5.1932		1.7947
H12	2.9627	3.3579	2.6325	2.0913	3.8117	1.0924	4.0792	1.7921	3.9724	4.6906	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	115.372	S1	O4	C6	118.681
O2	S1	O3	106.988	O2	S1	O4	110.699
O3	S1	O4	94.068	O3	C5	H7	105.699
O3	C5	H9	110.802	O3	C5	H10	111.304
O4	C6	H8	105.112	O4	C6	H11	110.190
O4	C6	H12	110.117	H7	C5	H9	110.122
H7	C5	H10	109.180	H8	C6	H11	110.445
H8	C6	H12	110.418	H9	C5	H10	109.657
H11	C6	H12	110.440

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)

using model chemistry: TPSSh/6-31G*

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	1.065
2	O	-0.564
3	O	-0.560
4	O	-0.518
5	C	-0.270
6	C	-0.276
7	H	0.189
8	H	0.191
9	H	0.192
10	H	0.166
11	H	0.195
12	H	0.191

	x	y	z	Total
	-0.706	-1.449	0.389	1.658
CHELPG
AIM
ESP

	x	y	z
x	9.007	-0.041	0.045
y	-0.041	6.976	0.112
z	0.045	0.112	5.994

<r²>	192.424
(<r²>)^1/2	13.872

All results from a given calculation for C2H6O3S (Sulfurous acid, dimethyl ester)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)