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	hartrees
Energy at 0K	-703.558469
Energy at 298.15K	-703.566455
Nuclear repulsion energy	347.821405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3061	8.64
2	A	3166	3043	5.81
3	A	3163	3040	10.35
4	A	3130	3009	19.59
5	A	3063	2945	28.49
6	A	3035	2917	61.81
7	A	1477	1420	13.66
8	A	1475	1418	7.01
9	A	1460	1404	8.01
10	A	1459	1403	5.36
11	A	1432	1377	2.62
12	A	1422	1367	0.83
13	A	1199	1153	129.18
14	A	1171	1125	3.25
15	A	1168	1123	0.80
16	A	1155	1110	1.39
17	A	1152	1108	4.26
18	A	1066	1024	138.25
19	A	1028	988	189.52
20	A	725	697	110.00
21	A	658	632	194.20
22	A	558	537	15.11
23	A	462	444	1.40
24	A	371	356	9.83
25	A	296	285	3.97
26	A	244	234	8.89
27	A	187	179	3.66
28	A	131	126	1.04
29	A	106	102	4.11
30	A	53	51	3.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	0.679	-0.478
O2	-0.103	1.292	0.867
O3	-0.913	-0.743	-0.417
O4	1.444	-0.130	-0.593
C5	-2.158	-0.628	0.265
C6	1.827	-0.892	0.560
H7	-2.464	-1.653	0.508
H8	2.915	-1.003	0.495
H9	-2.048	-0.049	1.192
H10	-2.925	-0.165	-0.376
H11	1.561	-0.352	1.479
H12	1.340	-1.875	0.542

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4823	1.6968	1.6502	2.6386	2.6162	3.5405	3.4941	2.7490	3.0570	2.7004	3.0546
O2	1.4823		2.5388	2.5586	2.8763	2.9308	3.7919	3.8093	2.3850	3.4110	2.4172	3.4957
O3	1.6968	2.5388		2.4419	1.4235	2.9128	2.0221	3.9436	2.0873	2.0943	3.1407	2.6976
O4	1.6502	2.5586	2.4419		3.7358	1.4336	4.3365	2.0266	3.9224	4.3753	2.0863	2.0839
C5	2.6386	2.8763	1.4235	3.7358		4.0043	1.0967	5.0915	1.0988	1.1021	3.9210	3.7234
C6	2.6162	2.9308	2.9128	1.4336	4.0043		4.3585	1.0953	4.0154	4.8981	1.0987	1.0974
H7	3.5405	3.7919	2.0221	4.3365	1.0967	4.3585		5.4183	1.7924	1.7908	4.3399	3.8108
H8	3.4941	3.8093	3.9436	2.0266	5.0915	1.0953	5.4183		5.1011	5.9641	1.7959	1.8012
H9	2.7490	2.3850	2.0873	3.9224	1.0988	4.0154	1.7924	5.1011		1.8006	3.6321	3.9029
H10	3.0570	3.4110	2.0943	4.3753	1.1021	4.8981	1.7908	5.9641	1.8006		4.8578	4.6863
H11	2.7004	2.4172	3.1407	2.0863	3.9210	1.0987	4.3399	1.7959	3.6321	4.8578		1.8023
H12	3.0546	3.4957	2.6976	2.0839	3.7234	1.0974	3.8108	1.8012	3.9029	4.6863	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	115.202	S1	O4	C6	115.893
O2	S1	O3	105.799	O2	S1	O4	109.420
O3	S1	O4	93.695	O3	C5	H7	105.985
O3	C5	H9	111.041	O3	C5	H10	111.403
O4	C6	H8	105.740	O4	C6	H11	110.244
O4	C6	H12	110.133	H7	C5	H9	109.458
H7	C5	H10	109.064	H8	C6	H11	109.878
H8	C6	H12	110.455	H9	C5	H10	109.793
H11	C6	H12	110.300

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

using model chemistry: B1B95/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	0.845
2	O	-0.460
3	O	-0.438
4	O	-0.407
5	C	0.073
6	C	0.066
7	H	0.055
8	H	0.060
9	H	0.056
10	H	0.038
11	H	0.056
12	H	0.056

	x	y	z	Total
	-0.622	-1.312	0.198	1.465
CHELPG
AIM
ESP

	x	y	z
x	8.990	-0.063	0.053
y	-0.063	6.928	0.054
z	0.053	0.054	5.962

<r²>	189.089
(<r²>)^1/2	13.751

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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