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	hartrees
Energy at 0K	-703.545980
Energy at 298.15K	-703.553731
Nuclear repulsion energy	349.065915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3044	4.22
2	A	3161	3043	19.13
3	A	3134	3017	25.34
4	A	3131	3015	23.76
5	A	3051	2937	63.52
6	A	3047	2934	8.87
7	A	1522	1465	1.67
8	A	1512	1456	19.00
9	A	1510	1453	14.60
10	A	1498	1442	5.27
11	A	1472	1417	3.27
12	A	1462	1407	0.04
13	A	1199	1155	90.70
14	A	1191	1147	0.00
15	A	1189	1145	44.35
16	A	1173	1129	0.21
17	A	1173	1129	6.22
18	A	1035	996	196.10
19	A	1006	969	140.82
20	A	677	651	96.35
21	A	643	619	274.05
22	A	592	570	16.36
23	A	476	458	0.00
24	A	340	327	11.96
25	A	275	264	13.80
26	A	268	258	12.67
27	A	148	143	1.36
28	A	99	95	2.87
29	A	77	74	0.03
30	A	36	34	1.20

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.854	-0.319
O2	0.000	-1.042	1.138
O3	1.282	0.132	-0.686
O4	-1.282	0.131	-0.686
C5	1.787	1.030	0.309
C6	-1.787	1.031	0.309
H7	2.840	1.178	0.071
H8	-2.840	1.177	0.072
H9	1.261	1.987	0.257
H10	1.687	0.600	1.307
H11	-1.686	0.601	1.307
H12	-1.262	1.987	0.255

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4690	1.6586	1.6585	2.6719	2.6719	3.5134	3.5132	3.1613	2.7577	2.7574	3.1617
O2	1.4690		2.5195	2.5195	2.8593	2.8594	3.7587	3.7583	3.3971	2.3604	2.3602	3.3982
O3	1.6586	2.5195		2.5646	1.4323	3.3491	2.0229	4.3196	2.0812	2.0867	3.6058	3.2865
O4	1.6585	2.5195	2.5646		3.3494	1.4323	4.3196	2.0230	3.2864	3.6068	2.0867	2.0811
C5	2.6719	2.8593	1.4323	3.3494		3.5740	1.0892	4.6354	1.0929	1.0915	3.6390	3.1958
C6	2.6719	2.8594	3.3491	1.4323	3.5740		4.6351	1.0892	3.1949	3.6404	1.0915	1.0929
H7	3.5134	3.7587	2.0229	4.3196	1.0892	4.6351		5.6797	1.7839	1.7857	4.7267	4.1847
H8	3.5132	3.7583	4.3196	2.0230	4.6354	1.0892	5.6797		4.1844	4.7280	1.7857	1.7839
H9	3.1613	3.3971	2.0812	3.2864	1.0929	3.1949	1.7839	4.1844		1.7909	3.4216	2.5226
H10	2.7577	2.3604	2.0867	3.6068	1.0915	3.6404	1.7857	4.7280	1.7909		3.3732	3.4244
H11	2.7574	2.3602	3.6058	2.0867	3.6390	1.0915	4.7267	1.7857	3.4216	3.3732		1.7910
H12	3.1617	3.3982	3.2865	2.0811	3.1958	1.0929	4.1847	1.7839	2.5226	3.4244	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	119.459	S1	O4	C6	119.462
O2	S1	O3	107.179	O2	S1	O4	107.181
O3	S1	O4	101.277	O3	C5	H7	105.893
O3	C5	H9	110.283	O3	C5	H10	110.819
O4	C6	H8	105.897	O4	C6	H11	110.818
O4	C6	H12	110.278	H7	C5	H9	109.676
H7	C5	H10	109.945	H8	C6	H11	109.940
H8	C6	H12	109.678	H9	C5	H10	110.139
H11	C6	H12	110.145

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

using model chemistry: B3PW91/6-311G*

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	0.971
2	O	-0.548
3	O	-0.459
4	O	-0.459
5	C	-0.476
6	C	-0.476
7	H	0.245
8	H	0.245
9	H	0.226
10	H	0.251
11	H	0.251
12	H	0.226

	x	y	z	Total
	0.000	2.293	0.562	2.361
CHELPG
AIM
ESP

<r²>	184.825
(<r²>)^1/2	13.595

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

using model chemistry: B3PW91/6-311G*

States and conformations

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