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	hartrees
Energy at 0K	-703.271194
Energy at 298.15K	-703.278838
Nuclear repulsion energy	345.373273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3061	8.40
2	A	3062	3041	8.27
3	A	3060	3039	12.15
4	A	3022	3001	21.93
5	A	2979	2959	29.53
6	A	2945	2925	56.42
7	A	1454	1444	15.14
8	A	1452	1442	5.68
9	A	1433	1423	6.31
10	A	1431	1421	8.30
11	A	1405	1395	0.78
12	A	1396	1386	1.14
13	A	1165	1156	117.39
14	A	1139	1131	1.19
15	A	1136	1128	1.53
16	A	1130	1122	2.03
17	A	1122	1114	2.27
18	A	991	985	113.03
19	A	950	943	159.21
20	A	687	682	86.90
21	A	618	613	203.53
22	A	532	528	13.93
23	A	435	432	1.96
24	A	356	353	3.65
25	A	268	266	4.94
26	A	214	212	5.49
27	A	135	134	4.89
28	A	117	116	1.79
29	A	86	85	2.44
30	A	60	60	2.85

Atom	x (Å)	y (Å)	z (Å)
S1	-0.019	0.600	-0.498
O2	-0.048	1.369	0.766
O3	-0.918	-0.817	-0.212
O4	1.416	-0.203	-0.640
C5	-2.257	-0.559	0.252
C6	1.956	-0.785	0.575
H7	-2.696	-1.544	0.449
H8	3.013	-0.972	0.359
H9	-2.249	0.033	1.177
H10	-2.858	-0.044	-0.515
H11	1.861	-0.081	1.413
H12	1.439	-1.724	0.806

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4792	1.7022	1.6504	2.6291	2.6400	3.5581	3.5212	2.8456	2.9111	2.7656	3.0377
O2	1.4792		2.5480	2.5673	2.9765	2.9485	3.9495	3.8753	2.6069	3.3958	2.4836	3.4326
O3	1.7022	2.5480		2.4507	1.4397	2.9806	2.0315	3.9758	2.1033	2.1096	3.3028	2.7236
O4	1.6504	2.5673	2.4507		3.7956	1.4512	4.4598	2.0348	4.0969	4.2783	2.1037	2.0986
C5	2.6291	2.9765	1.4397	3.7956		4.2311	1.0962	5.2869	1.0989	1.1022	4.3050	3.9143
C6	2.6400	2.9485	2.9806	1.4512	4.2311		4.7156	1.0949	4.3258	4.9912	1.0979	1.0970
H7	3.5581	3.9495	2.0315	4.4598	1.0962	4.7156		5.7387	1.7941	1.7900	4.8827	4.1546
H8	3.5212	3.8753	3.9758	2.0348	5.2869	1.0949	5.7387		5.4191	6.0078	1.7971	1.8011
H9	2.8456	2.6069	2.1033	4.0969	1.0989	4.3258	1.7941	5.4191		1.8002	4.1183	4.1019
H10	2.9111	3.3958	2.1096	4.2783	1.1022	4.9912	1.7900	6.0078	1.8002		5.0978	4.7991
H11	2.7656	2.4836	3.3028	2.1037	4.3050	1.0979	4.8827	1.7971	4.1183	5.0978		1.8016
H12	3.0377	3.4326	2.7236	2.0986	3.9143	1.0970	4.1546	1.8011	4.1019	4.7991	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.340	S1	O4	C6	116.532
O2	S1	O3	106.220	O2	S1	O4	110.111
O3	S1	O4	93.924	O3	C5	H7	105.668
O3	C5	H9	111.187	O3	C5	H10	111.488
O4	C6	H8	105.244	O4	C6	H11	110.463
O4	C6	H12	110.109	H7	C5	H9	109.636
H7	C5	H10	109.018	H8	C6	H11	110.077
H8	C6	H12	110.507	H9	C5	H10	109.741
H11	C6	H12	110.333

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

using model chemistry: PBEPBE/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	0.635
2	O	-0.413
3	O	-0.299
4	O	-0.270
5	C	-0.106
6	C	-0.126
7	H	0.108
8	H	0.112
9	H	0.091
10	H	0.075
11	H	0.094
12	H	0.100

	x	y	z	Total
	-0.556	-1.392	0.229	1.517
CHELPG
AIM
ESP

	x	y	z
x	10.630	-0.090	0.085
y	-0.090	8.045	-0.017
z	0.085	-0.017	7.141

<r²>	194.830
(<r²>)^1/2	13.958

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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