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	hartrees
Energy at 0K	-703.521961
Energy at 298.15K	-703.529398
HF Energy	-703.521961
Nuclear repulsion energy	339.965005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3065	13.08
2	A	3069	3044	15.96
3	A	3067	3042	15.26
4	A	3025	3001	29.68
5	A	2991	2967	29.40
6	A	2949	2926	66.09
7	A	1495	1483	15.10
8	A	1493	1481	5.45
9	A	1475	1463	4.31
10	A	1471	1459	6.74
11	A	1439	1428	6.02
12	A	1425	1414	2.39
13	A	1150	1141	3.94
14	A	1150	1140	7.37
15	A	1143	1133	1.06
16	A	1135	1125	17.50
17	A	1125	1115	84.77
18	A	967	960	111.04
19	A	928	921	154.74
20	A	647	642	81.19
21	A	575	570	192.42
22	A	506	502	17.71
23	A	420	416	2.89
24	A	331	328	4.06
25	A	258	256	4.31
26	A	203	201	5.78
27	A	140	139	3.50
28	A	118	117	2.64
29	A	88	88	3.19
30	A	44	44	3.66

Atom	x (Å)	y (Å)	z (Å)
S1	-0.026	0.587	-0.484
O2	-0.058	1.423	0.735
O3	-0.921	-0.795	-0.173
O4	1.402	-0.194	-0.626
C5	-2.292	-0.594	0.241
C6	2.024	-0.795	0.549
H7	-2.733	-1.596	0.329
H8	3.017	-1.123	0.219
H9	-2.344	-0.080	1.213
H10	-2.864	-0.018	-0.508
H11	2.121	-0.055	1.357
H12	1.439	-1.658	0.896

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4784	1.6759	1.6344	2.6567	2.6797	3.5715	3.5611	2.9490	2.9019	2.9001	3.0155
O2	1.4784		2.5472	2.5692	3.0504	3.0478	4.0540	4.0258	2.7769	3.3906	2.7056	3.4294
O3	1.6759	2.5472		2.4419	1.4465	3.0322	2.0438	3.9712	2.1112	2.1195	3.4842	2.7306
O4	1.6344	2.5692	2.4419		3.8159	1.4585	4.4695	2.0454	4.1747	4.2716	2.1132	2.1118
C5	2.6567	3.0504	1.4465	3.8159		4.3321	1.0979	5.3360	1.1006	1.1050	4.5839	3.9348
C6	2.6797	3.0478	3.0322	1.4585	4.3321		4.8294	1.0969	4.4760	5.0613	1.0993	1.0992
H7	3.5715	4.0540	2.0438	4.4695	1.0979	4.8294		5.7710	1.7979	1.7910	5.1956	4.2111
H8	3.5611	4.0258	3.9712	2.0454	5.3360	1.0969	5.7710		5.5518	6.0283	1.7994	1.7991
H9	2.9490	2.7769	2.1112	4.1747	1.1006	4.4760	1.7979	5.5518		1.7987	4.4677	4.1116
H10	2.9019	3.3906	2.1195	4.2716	1.1050	5.0613	1.7910	6.0283	1.7987		5.3227	4.8144
H11	2.9001	2.7056	3.4842	2.1132	4.5839	1.0993	5.1956	1.7994	4.4677	5.3227		1.8018
H12	3.0155	3.4294	2.7306	2.1118	3.9348	1.0992	4.2111	1.7991	4.1116	4.8144	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.416	S1	O4	C6	119.981
O2	S1	O3	107.547	O2	S1	O4	111.151
O3	S1	O4	95.057	O3	C5	H7	106.076
O3	C5	H9	111.235	O3	C5	H10	111.644
O4	C6	H8	105.471	O4	C6	H11	110.631
O4	C6	H12	110.524	H7	C5	H9	109.736
H7	C5	H10	108.786	H8	C6	H11	110.035
H8	C6	H12	110.012	H9	C5	H10	109.285
H11	C6	H12	110.080

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

using model chemistry: BLYP/6-31G*

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	0.983
2	O	-0.515
3	O	-0.515
4	O	-0.476
5	C	-0.212
6	C	-0.218
7	H	0.159
8	H	0.162
9	H	0.162
10	H	0.139
11	H	0.167
12	H	0.164

	x	y	z	Total
	-0.606	-1.244	0.395	1.439
CHELPG
AIM
ESP

	x	y	z
x	9.708	-0.053	0.047
y	-0.053	7.330	0.086
z	0.047	0.086	6.166

<r²>	199.386
(<r²>)^1/2	14.120

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

using model chemistry: BLYP/6-31G*

States and conformations

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