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	hartrees
Energy at 0K	-703.103638
Energy at 298.15K	-703.111213
Nuclear repulsion energy	343.578298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3065	8.97
2	A	3085	3043	9.42
3	A	3079	3037	12.87
4	A	3039	2997	23.81
5	A	2991	2950	27.93
6	A	2955	2914	59.87
7	A	1469	1449	16.46
8	A	1467	1447	6.34
9	A	1448	1428	5.28
10	A	1443	1423	8.38
11	A	1416	1397	2.22
12	A	1404	1385	0.94
13	A	1163	1148	107.05
14	A	1142	1127	3.16
15	A	1140	1124	2.12
16	A	1135	1120	2.15
17	A	1124	1109	4.54
18	A	1007	993	110.36
19	A	965	952	146.69
20	A	678	669	87.98
21	A	611	603	193.95
22	A	524	517	13.75
23	A	429	423	2.37
24	A	344	339	5.19
25	A	265	261	4.85
26	A	209	206	6.76
27	A	141	139	3.49
28	A	122	120	2.50
29	A	95	94	3.36
30	A	42	41	3.54

Atom	x (Å)	y (Å)	z (Å)
S1	-0.010	0.631	-0.497
O2	-0.081	1.375	0.793
O3	-0.915	-0.817	-0.283
O4	1.442	-0.186	-0.629
C5	-2.228	-0.591	0.261
C6	1.919	-0.821	0.586
H7	-2.648	-1.590	0.443
H8	2.974	-1.057	0.393
H9	-2.181	-0.033	1.211
H10	-2.881	-0.052	-0.451
H11	1.838	-0.131	1.441
H12	1.347	-1.740	0.785

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4905	1.7205	1.6714	2.6428	2.6456	3.5746	3.5419	2.8405	2.9517	2.7840	3.0171
O2	1.4905		2.5803	2.6035	2.9591	2.9769	3.9379	3.9251	2.5626	3.3804	2.5237	3.4261
O3	1.7205	2.5803		2.4643	1.4394	2.9639	2.0326	3.9543	2.1097	2.1167	3.3203	2.6660
O4	1.6714	2.6035	2.4643		3.7981	1.4514	4.4559	2.0374	4.0665	4.3292	2.1087	2.1032
C5	2.6428	2.9591	1.4394	3.7981		4.1658	1.0997	5.2243	1.1026	1.1063	4.2590	3.7913
C6	2.6456	2.9769	2.9639	1.4514	4.1658		4.6339	1.0982	4.2214	4.9706	1.1019	1.1005
H7	3.5746	3.9379	2.0326	4.4559	1.0997	4.6339		5.6477	1.7983	1.7943	4.8227	4.0128
H8	3.5419	3.9251	3.9543	2.0374	5.2243	1.0982	5.6477		5.3190	6.0005	1.8019	1.8072
H9	2.8405	2.5626	2.1097	4.0665	1.1026	4.2214	1.7983	5.3190		1.8035	4.0272	3.9422
H10	2.9517	3.3804	2.1167	4.3292	1.1063	4.9706	1.7943	6.0005	1.8035		5.0854	4.7173
H11	2.7840	2.5237	3.3203	2.1087	4.2590	1.1019	4.8227	1.8019	4.0272	5.0854		1.8058
H12	3.0171	3.4261	2.6660	2.1032	3.7913	1.1005	4.0128	1.8072	3.9422	4.7173	1.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.218	S1	O4	C6	115.633
O2	S1	O3	106.729	O2	S1	O4	110.724
O3	S1	O4	93.180	O3	C5	H7	105.580
O3	C5	H9	111.502	O3	C5	H10	111.840
O4	C6	H8	105.239	O4	C6	H11	110.602
O4	C6	H12	110.244	H7	C5	H9	109.479
H7	C5	H10	108.856	H8	C6	H11	109.961
H8	C6	H12	110.551	H9	C5	H10	109.471
H11	C6	H12	110.147

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

using model chemistry: PBEPBE/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	0.984
2	O	-0.515
3	O	-0.521
4	O	-0.479
5	C	-0.169
6	C	-0.175
7	H	0.146
8	H	0.148
9	H	0.150
10	H	0.127
11	H	0.153
12	H	0.151

	x	y	z	Total
	-0.628	-1.287	0.429	1.495
CHELPG
AIM
ESP

	x	y	z
x	9.578	-0.061	0.066
y	-0.061	7.284	0.063
z	0.066	0.063	6.225

<r²>	194.825
(<r²>)^1/2	13.958

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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