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	hartrees
Energy at 0K	-699.776149
Energy at 298.15K	-699.783729
HF Energy	-699.776149
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3031	6.41
2	A	3082	3029	31.34
3	A	3043	2991	33.98
4	A	3042	2991	4.81
5	A	2973	2922	53.41
6	A	2969	2918	15.05
7	A	1551	1525	1.29
8	A	1539	1513	18.35
9	A	1524	1498	17.34
10	A	1514	1488	8.08
11	A	1440	1416	19.70
12	A	1428	1403	7.62
13	A	1139	1120	5.02
14	A	1137	1118	6.74
15	A	1104	1085	0.51
16	A	1104	1085	1.06
17	A	968	951	34.79
18	A	902	887	63.62
19	A	892	877	46.51
20	A	526	517	31.78
21	A	515	506	135.77
22	A	500	491	17.74
23	A	418	411	1.31
24	A	287	282	16.80
25	A	280	276	11.00
26	A	248	244	12.77
27	A	192	188	2.25
28	A	158	155	3.67
29	A	108	106	2.69
30	A	76	75	0.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.933	-0.307
O2	-0.000	0.948	1.299
O3	-1.429	-0.113	-0.774
O4	1.429	-0.113	-0.773
C5	-1.799	-1.075	0.298
C6	1.798	-1.075	0.298
H7	-1.355	-2.062	0.095
H8	2.893	-1.136	0.288
H9	-1.454	-0.699	1.274
H10	-2.893	-1.137	0.287
H11	1.453	-0.700	1.274
H12	1.356	-2.062	0.095

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6059	1.8314	1.8313	2.7625	2.7625	3.3111	3.6063	2.6974	3.6065	2.6973	3.3114
O2	1.6059		2.7320	2.7320	2.8860	2.8861	3.5132	3.7066	2.1970	3.7069	2.1970	3.5138
O3	1.8314	2.7320		2.8585	1.4866	3.5343	2.1347	4.5671	2.1302	2.0776	3.5838	3.5082
O4	1.8313	2.7320	2.8585		3.5345	1.4866	3.5080	2.0777	3.5845	4.5671	2.1302	2.1346
C5	2.7625	2.8860	1.4866	3.5345		3.5970	1.1002	4.6924	1.1015	1.0967	3.4155	3.3114
C6	2.7625	2.8861	3.5343	1.4866	3.5970		3.3107	1.0967	3.4163	4.6924	1.1015	1.1002
H7	3.3111	3.5132	2.1347	3.5080	1.1002	3.3107		4.3527	1.8042	1.8050	3.3362	2.7113
H8	3.6063	3.7066	4.5671	2.0777	4.6924	1.0967	4.3527		4.4790	5.7869	1.7996	1.8050
H9	2.6974	2.1970	2.1302	3.5845	1.1015	3.4163	1.8042	4.4790		1.7997	2.9066	3.3379
H10	3.6065	3.7069	2.0776	4.5671	1.0967	4.6924	1.8050	5.7869	1.7997		4.4784	4.3532
H11	2.6973	2.1970	3.5838	2.1302	3.4155	1.1015	3.3362	1.7996	2.9066	4.4784		1.8042
H12	3.3114	3.5138	3.5082	2.1346	3.3114	1.1002	2.7113	1.8050	3.3379	4.3532	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.725	S1	O4	C6	116.780
O2	S1	O3	106.087	O2	S1	O4	109.876
O3	S1	O4	92.831	O3	C5	H7	105.672
O3	C5	H9	111.631	O3	C5	H10	112.194
O4	C6	H8	105.347	O4	C6	H11	110.673
O4	C6	H12	110.330	H7	C5	H9	109.585
H7	C5	H10	108.807	H8	C6	H11	110.056
H8	C6	H12	110.658	H9	C5	H10	108.862
H11	C6	H12	109.709

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

using model chemistry: B97D3/3-21G

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	1.021
2	O	-0.549
3	O	-0.480
4	O	-0.480
5	C	-0.415
6	C	-0.415
7	H	0.206
8	H	0.230
9	H	0.224
10	H	0.230
11	H	0.224
12	H	0.206

	x	y	z	Total
	-0.000	-1.618	0.820	1.814
CHELPG
AIM
ESP

	x	y	z
x	9.441	0.000	0.000
y	0.000	7.116	0.131
z	0.000	0.131	5.957

<r²>	198.766
(<r²>)^1/2	14.098

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

using model chemistry: B97D3/3-21G

States and conformations

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