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	hartrees
Energy at 0K	-703.679312
Energy at 298.15K	-703.687417
HF Energy	-703.679312
Nuclear repulsion energy	351.356268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3042	8.46
2	A	3163	3026	8.28
3	A	3162	3025	9.65
4	A	3123	2987	18.77
5	A	3075	2942	31.17
6	A	3041	2909	46.70
7	A	1515	1449	11.82
8	A	1509	1444	8.94
9	A	1506	1441	10.95
10	A	1505	1440	7.55
11	A	1479	1415	0.84
12	A	1469	1405	0.63
13	A	1252	1198	163.37
14	A	1211	1158	5.15
15	A	1201	1148	1.03
16	A	1182	1130	1.95
17	A	1181	1130	1.47
18	A	1069	1023	138.53
19	A	1033	988	271.95
20	A	764	731	89.22
21	A	712	681	217.75
22	A	586	560	13.34
23	A	469	449	2.86
24	A	398	380	7.43
25	A	292	279	4.94
26	A	229	219	6.83
27	A	173	165	1.47
28	A	155	149	3.29
29	A	90	86	6.17
30	A	67	64	3.20

Atom	x (Å)	y (Å)	z (Å)
S1	-0.022	0.583	-0.488
O2	-0.061	1.343	0.757
O3	-0.912	-0.801	-0.216
O4	1.408	-0.172	-0.625
C5	-2.241	-0.554	0.249
C6	1.956	-0.776	0.562
H7	-2.694	-1.531	0.391
H8	2.995	-0.981	0.322
H9	-2.224	-0.012	1.193
H10	-2.818	0.007	-0.489
H11	1.896	-0.085	1.400
H12	1.427	-1.698	0.789

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4595	1.6675	1.6229	2.6001	2.6195	3.5187	3.4932	2.8330	2.8549	2.7729	2.9882
O2	1.4595		2.5040	2.5227	2.9345	2.9319	3.9153	3.8636	2.5890	3.3080	2.5059	3.3852
O3	1.6675	2.5040		2.4386	1.4302	2.9721	2.0195	3.9477	2.0811	2.0886	3.3183	2.6990
O4	1.6229	2.5227	2.4386		3.7724	1.4404	4.4397	2.0171	4.0649	4.2327	2.0852	2.0806
C5	2.6001	2.9345	1.4302	3.7724		4.2151	1.0865	5.2540	1.0887	1.0923	4.3199	3.8801
C6	2.6195	2.9319	2.9721	1.4404	4.2151		4.7144	1.0854	4.2959	4.9513	1.0883	1.0870
H7	3.5187	3.9153	2.0195	4.4397	1.0865	4.7144		5.7157	1.7815	1.7770	4.9172	4.1434
H8	3.4932	3.8636	3.9477	2.0171	5.2540	1.0854	5.7157		5.3788	5.9520	1.7817	1.7860
H9	2.8330	2.5890	2.0811	4.0649	1.0887	4.2959	1.7815	5.3788		1.7844	4.1254	4.0414
H10	2.8549	3.3080	2.0886	4.2327	1.0923	4.9513	1.7770	5.9520	1.7844		5.0797	4.7500
H11	2.7729	2.5059	3.3183	2.0852	4.3199	1.0883	4.9172	1.7817	4.1254	5.0797		1.7877
H12	2.9882	3.3852	2.6990	2.0806	3.8801	1.0870	4.1434	1.7860	4.0414	4.7500	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.928	S1	O4	C6	117.419
O2	S1	O3	106.217	O2	S1	O4	109.735
O3	S1	O4	95.647	O3	C5	H7	105.922
O3	C5	H9	110.694	O3	C5	H10	111.082
O4	C6	H8	105.125	O4	C6	H11	110.328
O4	C6	H12	110.028	H7	C5	H9	109.971
H7	C5	H10	109.290	H8	C6	H11	110.105
H8	C6	H12	110.590	H9	C5	H10	109.806
H11	C6	H12	110.540

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.097
2	O	-0.782
3	O	-0.449
4	O	-0.461
5	C	-0.629
6	C	-0.597
7	H	0.255
8	H	0.253
9	H	0.336
10	H	0.315
11	H	0.344
12	H	0.317

	x	y	z	Total
	-0.682	-1.804	0.087	1.931
CHELPG
AIM
ESP

	x	y	z
x	10.289	-0.066	0.057
y	-0.066	8.331	0.040
z	0.057	0.040	7.580

<r²>	190.272
(<r²>)^1/2	13.794

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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