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	hartrees
Energy at 0K	-699.840209
Energy at 298.15K	-699.848063
Nuclear repulsion energy	336.662096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3034	6.62
2	A	3177	3033	18.33
3	A	3138	2996	19.47
4	A	3138	2995	3.58
5	A	3060	2921	37.31
6	A	3057	2918	14.04
7	A	1586	1514	0.29
8	A	1573	1501	22.64
9	A	1558	1487	20.65
10	A	1547	1477	5.37
11	A	1475	1408	22.67
12	A	1463	1396	1.41
13	A	1176	1123	4.37
14	A	1175	1121	5.22
15	A	1143	1091	0.45
16	A	1142	1090	0.48
17	A	1010	964	43.14
18	A	974	930	84.82
19	A	968	924	73.93
20	A	618	590	139.21
21	A	611	584	58.42
22	A	540	515	7.53
23	A	442	422	0.01
24	A	296	282	23.46
25	A	289	276	16.69
26	A	271	259	15.95
27	A	189	180	1.11
28	A	149	142	3.03
29	A	106	101	3.58
30	A	80	76	1.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	-0.913	-0.299
O2	-0.000	-0.905	1.288
O3	1.367	0.103	-0.759
O4	-1.366	0.103	-0.759
C5	1.788	1.048	0.286
C6	-1.789	1.048	0.286
H7	2.877	1.084	0.240
H8	-2.878	1.083	0.240
H9	1.368	2.038	0.089
H10	1.463	0.685	1.267
H11	-1.463	0.684	1.266
H12	-1.368	2.038	0.090

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.5871	1.7640	1.7642	2.7177	2.7178	3.5435	3.5435	3.2755	2.6726	2.6725	3.2758
O2	1.5871		2.6600	2.6601	2.8317	2.8314	3.6513	3.6511	3.4595	2.1605	2.1601	3.4593
O3	1.7640	2.6600		2.7333	1.4708	3.4557	2.0599	4.4692	2.1130	2.1097	3.5285	3.4563
O4	1.7642	2.6601	2.7333		3.4553	1.4707	4.4688	2.0598	3.4554	3.5282	2.1097	2.1130
C5	2.7177	2.8317	1.4708	3.4553		3.5772	1.0903	4.6663	1.0933	1.0954	3.4160	3.3140
C6	2.7178	2.8314	3.4557	1.4707	3.5772		4.6663	1.0903	3.3139	3.4158	1.0954	1.0933
H7	3.5435	3.6513	2.0599	4.4688	1.0903	4.6663		5.7547	1.7921	1.7923	4.4781	4.3539
H8	3.5435	3.6511	4.4692	2.0598	4.6663	1.0903	5.7547		4.3538	4.4779	1.7923	1.7921
H9	3.2755	3.4595	2.1130	3.4554	1.0933	3.3139	1.7921	4.3538		1.7960	3.3516	2.7359
H10	2.6726	2.1605	2.1097	3.5282	1.0954	3.4158	1.7923	4.4779	1.7960		2.9263	3.3512
H11	2.6725	2.1601	3.5285	2.1097	3.4160	1.0954	4.4781	1.7923	3.3516	2.9263		1.7959
H12	3.2758	3.4593	3.4563	2.1130	3.3140	1.0933	4.3539	1.7921	2.7359	3.3512	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.008	S1	O4	C6	114.005
O2	S1	O3	104.958	O2	S1	O4	104.954
O3	S1	O4	101.553	O3	C5	H7	106.135
O3	C5	H9	110.122	O3	C5	H10	109.733
O4	C6	H8	106.138	O4	C6	H11	109.735
O4	C6	H12	110.124	H7	C5	H9	110.316
H7	C5	H10	110.170	H8	C6	H11	110.170
H8	C6	H12	110.317	H9	C5	H10	110.285
H11	C6	H12	110.278

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

using model chemistry: mPW1PW91/3-21G

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	1.176
2	O	-0.619
3	O	-0.548
4	O	-0.548
5	C	-0.450
6	C	-0.450
7	H	0.249
8	H	0.249
9	H	0.224
10	H	0.247
11	H	0.247
12	H	0.224

	x	y	z	Total
	0.000	1.724	0.700	1.860
CHELPG
AIM
ESP

<r²>	192.295
(<r²>)^1/2	13.867

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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