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	hartrees
Energy at 0K	-703.639568
Energy at 298.15K	-703.647275
Nuclear repulsion energy	346.132895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3046	3.39
2	A	3158	3045	11.04
3	A	3134	3022	17.72
4	A	3131	3019	22.89
5	A	3052	2943	64.81
6	A	3048	2939	9.96
7	A	1511	1456	2.45
8	A	1502	1448	17.36
9	A	1501	1448	11.83
10	A	1490	1436	5.38
11	A	1463	1410	2.34
12	A	1455	1402	0.04
13	A	1185	1142	20.34
14	A	1182	1139	0.04
15	A	1167	1125	57.83
16	A	1164	1122	0.40
17	A	1159	1117	75.50
18	A	1010	974	192.43
19	A	981	946	143.15
20	A	658	635	89.18
21	A	628	606	281.48
22	A	582	562	18.65
23	A	466	449	0.00
24	A	333	321	10.20
25	A	267	257	13.63
26	A	259	250	11.87
27	A	148	143	1.78
28	A	97	93	2.67
29	A	82	79	0.00
30	A	51	49	1.31

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.860	-0.324
O2	0.001	-1.061	1.144
O3	1.296	0.133	-0.688
O4	-1.298	0.132	-0.687
C5	1.803	1.042	0.313
C6	-1.801	1.044	0.313
H7	2.849	1.209	0.053
H8	-2.846	1.217	0.051
H9	1.256	1.989	0.275
H10	1.730	0.601	1.310
H11	-1.733	0.602	1.311
H12	-1.248	1.987	0.276

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4820	1.6730	1.6727	2.6970	2.6966	3.5416	3.5426	3.1702	2.7923	2.7947	3.1660
O2	1.4820		2.5422	2.5421	2.8920	2.8928	3.8026	3.8063	3.4111	2.4043	2.4081	3.4070
O3	1.6730	2.5422		2.5936	1.4439	3.3799	2.0298	4.3447	2.0909	2.0977	3.6589	3.2926
O4	1.6727	2.5421	2.5936		3.3825	1.4439	4.3481	2.0295	3.3004	3.6568	2.0977	2.0911
C5	2.6970	2.8920	1.4439	3.3825		3.6042	1.0910	4.6596	1.0944	1.0930	3.6999	3.1946
C6	2.6966	2.8928	3.3799	1.4439	3.6042		4.6608	1.0909	3.2000	3.6954	1.0930	1.0944
H7	3.5416	3.8026	2.0298	4.3481	1.0910	4.6608		5.6954	1.7881	1.7898	4.7900	4.1770
H8	3.5426	3.8063	4.3447	2.0295	4.6596	1.0909	5.6954		4.1797	4.7853	1.7898	1.7880
H9	3.1702	3.4111	2.0909	3.3004	1.0944	3.2000	1.7881	4.1797		1.7953	3.4535	2.5040
H10	2.7923	2.4043	2.0977	3.6568	1.0930	3.6954	1.7898	4.7853	1.7953		3.4622	3.4436
H11	2.7947	2.4081	3.6589	2.0977	3.6999	1.0930	4.7900	1.7898	3.4535	3.4622		1.7953
H12	3.1660	3.4070	3.2926	2.0911	3.1946	1.0944	4.1770	1.7880	2.5040	3.4436	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	119.651	S1	O4	C6	119.641
O2	S1	O3	107.211	O2	S1	O4	107.220
O3	S1	O4	101.647	O3	C5	H7	105.561
O3	C5	H9	110.163	O3	C5	H10	110.806
O4	C6	H8	105.537	O4	C6	H11	110.802
O4	C6	H12	110.182	H7	C5	H9	109.812
H7	C5	H10	110.071	H8	C6	H11	110.081
H8	C6	H12	109.809	H9	C5	H10	110.327
H11	C6	H12	110.326

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	S	1.139	0.493
2	O	-0.672	-0.365
3	O	-0.473	-0.338
4	O	-0.472	-0.343
5	C	-0.250	0.152
6	C	-0.250	0.162
7	H	0.163	0.050
8	H	0.163	0.048
9	H	0.143	0.034
10	H	0.184	0.038
11	H	0.184	0.033
12	H	0.143	0.037

	x	y	z	Total
	0.001	2.375	0.520	2.432
CHELPG
AIM
ESP	0.000	2.416	0.510	2.469

	x	y	z
x	9.554	0.003	0.005
y	0.003	8.158	-0.185
z	0.005	-0.185	7.359

<r²>	188.076
(<r²>)^1/2	13.714

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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