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	hartrees
Energy at 0K	-703.126068
Energy at 298.15K	-703.133770
Nuclear repulsion energy	341.625304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3049	2.58
2	A	3066	3048	17.39
3	A	3034	3016	20.57
4	A	3033	3015	15.23
5	A	2948	2931	62.27
6	A	2945	2928	16.96
7	A	1426	1418	0.73
8	A	1418	1410	14.32
9	A	1417	1409	8.34
10	A	1404	1396	7.61
11	A	1376	1368	5.65
12	A	1364	1356	0.16
13	A	1129	1122	53.24
14	A	1122	1116	1.15
15	A	1121	1114	38.37
16	A	1106	1100	0.03
17	A	1104	1097	10.54
18	A	987	982	124.80
19	A	969	963	89.94
20	A	612	609	69.75
21	A	585	581	238.38
22	A	548	545	15.89
23	A	443	440	0.83
24	A	291	290	6.95
25	A	276	275	10.81
26	A	268	266	10.76
27	A	171	170	0.05
28	A	142	141	0.48
29	A	100	99	2.67
30	A	55	55	0.34

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.862	-0.331
O2	0.000	-1.049	1.165
O3	1.335	0.156	-0.719
O4	-1.336	0.155	-0.718
C5	1.812	1.021	0.328
C6	-1.811	1.022	0.328
H7	2.906	1.111	0.186
H8	-2.906	1.113	0.186
H9	1.342	2.026	0.251
H10	1.602	0.585	1.328
H11	-1.601	0.586	1.328
H12	-1.341	2.026	0.250

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.5075	1.7237	1.7236	2.6955	2.6953	3.5509	3.5511	3.2374	2.7226	2.7229	3.2366
O2	1.5075		2.6048	2.6048	2.8757	2.8760	3.7512	3.7519	3.4772	2.2941	2.2948	3.4770
O3	1.7237	2.6048		2.6713	1.4396	3.4274	2.0492	4.4407	2.1064	2.1082	3.6055	3.4053
O4	1.7236	2.6048	2.6713		3.4285	1.4396	4.4417	2.0491	3.4075	3.6060	2.1082	2.1064
C5	2.6955	2.8757	1.4396	3.4285		3.6231	1.1073	4.7205	1.1114	1.1106	3.5832	3.3095
C6	2.6953	2.8760	3.4274	1.4396	3.6231		4.7206	1.1073	3.3103	3.5832	1.1106	1.1114
H7	3.5509	3.7512	2.0492	4.4417	1.1073	4.7206		5.8119	1.8130	1.8117	4.6797	4.3447
H8	3.5511	3.7519	4.4407	2.0491	4.7205	1.1073	5.8119		4.3453	4.6797	1.8117	1.8130
H9	3.2374	3.4772	2.1064	3.4075	1.1114	3.3103	1.8130	4.3453		1.8170	3.4492	2.6828
H10	2.7226	2.2941	2.1082	3.6060	1.1106	3.5832	1.8117	4.6797	1.8170		3.2033	3.4487
H11	2.7229	2.2948	3.6055	2.1082	3.5832	1.1106	4.6797	1.8117	3.4492	3.2033		1.8170
H12	3.2366	3.4770	3.4053	2.1064	3.3095	1.1114	4.3447	1.8130	2.6828	3.4487	1.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.599	S1	O4	C6	116.595
O2	S1	O3	107.251	O2	S1	O4	107.254
O3	S1	O4	101.591	O3	C5	H7	106.407
O3	C5	H9	110.662	O3	C5	H10	110.860
O4	C6	H8	106.402	O4	C6	H11	110.860
O4	C6	H12	110.665	H7	C5	H9	109.598
H7	C5	H10	109.541	H8	C6	H11	109.542
H8	C6	H12	109.597	H9	C5	H10	109.713
H11	C6	H12	109.715

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.768
2	O	-0.411
3	O	-0.376
4	O	-0.376
5	C	0.035
6	C	0.035
7	H	0.061
8	H	0.061
9	H	0.047
10	H	0.055
11	H	0.055
12	H	0.047

	x	y	z	Total
	0.000	1.654	0.453	1.715
CHELPG
AIM
ESP

	x	y	z
x	9.452	0.000	0.000
y	0.000	7.502	-0.059
z	0.000	-0.059	6.395

<r²>	190.497
(<r²>)^1/2	13.802

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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