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	hartrees
Energy at 0K	-703.191472
Energy at 298.15K	-703.199384
HF Energy	-703.191472
Nuclear repulsion energy	349.688134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3042	1.49
2	A	3185	3041	13.00
3	A	3158	3015	16.25
4	A	3156	3013	17.06
5	A	3069	2930	63.23
6	A	3065	2927	10.68
7	A	1510	1442	3.15
8	A	1502	1434	13.09
9	A	1500	1432	20.61
10	A	1490	1422	3.96
11	A	1462	1396	2.95
12	A	1453	1388	0.72
13	A	1201	1147	135.35
14	A	1187	1133	0.21
15	A	1186	1133	15.72
16	A	1169	1116	0.17
17	A	1166	1114	5.83
18	A	1052	1005	196.72
19	A	1023	977	144.17
20	A	689	658	96.81
21	A	669	639	277.59
22	A	607	579	13.27
23	A	478	457	0.67
24	A	348	332	11.00
25	A	280	268	14.84
26	A	273	261	13.07
27	A	163	156	1.34
28	A	104	99	0.06
29	A	100	96	2.81
30	A	53	50	1.12

Atom	x (Å)	y (Å)	z (Å)
S1	-0.011	0.048	-0.083
O2	-0.016	1.649	0.016
O3	-1.466	-0.905	0.002
O4	1.497	-0.904	0.010
C5	-2.632	-0.043	0.059
C6	2.656	-0.029	0.062
H7	-3.467	-0.726	0.108
H8	3.461	-0.703	0.112
H9	-2.590	0.578	0.944
H10	-2.681	0.568	-0.833
H11	2.638	0.595	-0.825
H12	2.553	0.620	0.869

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6039	1.7412	1.7859	2.6264	2.6719	3.5465	3.5579	2.8258	2.8212	2.8053	2.7939
O2	1.6039		2.9370	2.9677	3.1158	3.1553	4.1901	4.1991	2.9385	2.9983	2.9770	2.8960
O3	1.7412	2.9370		2.9625	1.4518	4.2139	2.0121	4.9321	2.0862	2.0840	4.4472	4.3845
O4	1.7859	2.9677	2.9625		4.2181	1.4532	4.9679	1.9772	4.4465	4.5087	2.0610	2.0433
C5	2.6264	3.1158	1.4518	4.2181		5.2879	1.0796	6.1291	1.0817	1.0823	5.3820	5.2893
C6	2.6719	3.1553	4.2139	1.4532	5.2879		6.1624	1.0515	5.3538	5.4438	1.0849	1.0405
H7	3.5465	4.1901	2.0121	4.9679	1.0796	6.1624		6.9280	1.7798	1.7824	6.3158	6.2148
H8	3.5579	4.1991	4.9321	1.9772	6.1291	1.0515	6.9280		6.2408	6.3428	1.8004	1.7741
H9	2.8258	2.9385	2.0862	4.4465	1.0817	5.3538	1.7798	6.2408		1.7794	5.5195	5.1432
H10	2.8212	2.9983	2.0840	4.5087	1.0823	5.4438	1.7824	6.3428	1.7794		5.3191	5.5035
H11	2.8053	2.9770	4.4472	2.0610	5.3820	1.0849	6.3158	1.8004	5.5195	5.3191		1.6968
H12	2.7939	2.8960	4.3845	2.0433	5.2893	1.0405	6.2148	1.7741	5.1432	5.5035	1.6968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	110.352	S1	O4	C6	110.741
O2	S1	O3	122.755	O2	S1	O4	122.114
O3	S1	O4	114.258	O3	C5	H7	104.318
O3	C5	H9	109.997	O3	C5	H10	109.793
O4	C6	H8	103.086	O4	C6	H11	107.698
O4	C6	H12	108.925	H7	C5	H9	110.864
H7	C5	H10	111.067	H8	C6	H11	114.847
H8	C6	H12	116.003	H9	C5	H10	110.628
H11	C6	H12	105.926

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

using model chemistry: HSEh1PBE/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	1.123
2	O	-0.675
3	O	-0.449
4	O	-0.448
5	C	-0.315
6	C	-0.315
7	H	0.180
8	H	0.180
9	H	0.159
10	H	0.200
11	H	0.200
12	H	0.159

	x	y	z	Total
	0.001	2.414	0.466	2.459
CHELPG
AIM
ESP

	x	y	z
x	9.216	0.000	0.000
y	0.000	7.960	-0.171
z	0.000	-0.171	7.180

<r²>	183.786
(<r²>)^1/2	13.557

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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