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	hartrees
Energy at 0K	-703.122393
Energy at 298.15K	-703.129966
Nuclear repulsion energy	342.152051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3072	5.82
2	A	3087	3052	6.40
3	A	3081	3046	11.03
4	A	3042	3008	21.70
5	A	2991	2957	30.34
6	A	2958	2924	60.29
7	A	1459	1442	17.49
8	A	1457	1441	8.12
9	A	1440	1423	8.22
10	A	1435	1418	10.86
11	A	1410	1394	0.70
12	A	1401	1385	0.67
13	A	1144	1131	89.63
14	A	1139	1126	2.28
15	A	1133	1120	23.01
16	A	1130	1117	16.17
17	A	1122	1109	17.28
18	A	991	980	111.01
19	A	955	944	152.15
20	A	664	657	93.69
21	A	593	586	207.11
22	A	518	513	18.63
23	A	424	419	2.48
24	A	341	337	4.33
25	A	258	255	4.97
26	A	200	198	6.39
27	A	146	145	2.64
28	A	120	119	2.57
29	A	102	101	6.34
30	A	59	59	4.05

Atom	x (Å)	y (Å)	z (Å)
S1	-0.015	0.614	-0.501
O2	-0.063	1.392	0.773
O3	-0.930	-0.823	-0.228
O4	1.435	-0.206	-0.635
C5	-2.268	-0.576	0.255
C6	1.966	-0.801	0.581
H7	-2.699	-1.573	0.430
H8	2.996	-1.084	0.327
H9	-2.254	-0.007	1.199
H10	-2.878	-0.045	-0.498
H11	1.966	-0.067	1.403
H12	1.377	-1.689	0.856

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4937	1.7257	1.6712	2.6581	2.6638	3.5855	3.5544	2.8793	2.9386	2.8309	3.0140
O2	1.4937		2.5808	2.6039	3.0011	2.9932	3.9823	3.9603	2.6345	3.4076	2.5771	3.4017
O3	1.7257	2.5808		2.4781	1.4437	3.0062	2.0311	3.9733	2.1109	2.1157	3.4083	2.6916
O4	1.6712	2.6039	2.4781		3.8267	1.4544	4.4831	2.0329	4.1251	4.3189	2.1110	2.1047
C5	2.6581	3.0011	1.4437	3.8267		4.2520	1.0997	5.2888	1.1027	1.1057	4.4163	3.8579
C6	2.6638	2.9932	3.0062	1.4544	4.2520		4.7306	1.0984	4.3380	5.0201	1.1018	1.1007
H7	3.5855	3.9823	2.0311	4.4831	1.0997	4.7306		5.7170	1.8003	1.7967	4.9976	4.0997
H8	3.5544	3.9603	3.9733	2.0329	5.2888	1.0984	5.7170		5.4300	6.0224	1.8035	1.8081
H9	2.8793	2.6345	2.1109	4.1251	1.1027	4.3380	1.8003	5.4300		1.8089	4.2255	4.0163
H10	2.9386	3.4076	2.1157	4.3189	1.1057	5.0201	1.7967	6.0224	1.8089		5.2044	4.7587
H11	2.8309	2.5771	3.4083	2.1110	4.4163	1.1018	4.9976	1.8035	4.2255	5.2044		1.8101
H12	3.0140	3.4017	2.6916	2.1047	3.8579	1.1007	4.0997	1.8081	4.0163	4.7587	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.704	S1	O4	C6	116.740
O2	S1	O3	106.355	O2	S1	O4	110.594
O3	S1	O4	93.679	O3	C5	H7	105.186
O3	C5	H9	111.278	O3	C5	H10	111.485
O4	C6	H8	104.704	O4	C6	H11	110.589
O4	C6	H12	110.147	H7	C5	H9	109.656
H7	C5	H10	109.115	H8	C6	H11	110.113
H8	C6	H12	110.609	H9	C5	H10	109.990
H11	C6	H12	110.539

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

using model chemistry: PBEPBE/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
1	S	0.945
2	O	-0.557
3	O	-0.445
4	O	-0.359
5	C	-0.339
6	C	-0.351
7	H	0.180
8	H	0.181
9	H	0.192
10	H	0.166
11	H	0.195
12	H	0.191

	x	y	z	Total
	-0.672	-1.360	0.350	1.557
CHELPG
AIM
ESP

	x	y	z
x	10.808	-0.069	0.037
y	-0.069	8.586	0.190
z	0.037	0.190	7.550

<r²>	198.291
(<r²>)^1/2	14.082

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

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

States and conformations

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