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	hartrees
Energy at 0K	-703.553003
Energy at 298.15K	-703.560906
Nuclear repulsion energy	349.014824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3059	6.69
2	A	3182	3044	7.17
3	A	3174	3037	9.76
4	A	3138	3002	19.43
5	A	3080	2946	29.29
6	A	3049	2917	53.56
7	A	1507	1442	15.80
8	A	1505	1440	9.31
9	A	1492	1427	9.14
10	A	1483	1419	9.27
11	A	1465	1402	0.33
12	A	1451	1388	1.00
13	A	1211	1159	162.91
14	A	1186	1135	1.52
15	A	1182	1130	3.77
16	A	1174	1123	1.94
17	A	1163	1112	3.14
18	A	1060	1014	135.41
19	A	1023	978	223.35
20	A	737	705	105.93
21	A	676	647	221.01
22	A	566	541	16.48
23	A	454	434	3.02
24	A	378	362	8.50
25	A	275	263	5.00
26	A	221	212	9.14
27	A	161	154	3.10
28	A	121	116	4.55
29	A	97	93	4.36
30	A	72	69	3.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.017	0.611	-0.487
O2	-0.064	1.350	0.783
O3	-0.892	-0.794	-0.234
O4	1.405	-0.168	-0.622
C5	-2.223	-0.580	0.242
C6	1.921	-0.809	0.559
H7	-2.644	-1.573	0.390
H8	2.945	-1.079	0.311
H9	-2.215	-0.034	1.188
H10	-2.826	-0.040	-0.496
H11	1.906	-0.117	1.402
H12	1.333	-1.700	0.785

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4703	1.6744	1.6274	2.6101	2.6204	3.5269	3.5025	2.8373	2.8827	2.7922	2.9632
O2	1.4703		2.5137	2.5375	2.9456	2.9415	3.9186	3.8961	2.5895	3.3457	2.5327	3.3547
O3	1.6744	2.5137		2.4123	1.4293	2.9224	2.0163	3.8861	2.0853	2.0919	3.3114	2.6097
O4	1.6274	2.5375	2.4123		3.7518	1.4395	4.4037	2.0178	4.0492	4.2344	2.0861	2.0810
C5	2.6101	2.9456	1.4293	3.7518		4.1617	1.0892	5.1923	1.0921	1.0952	4.3134	3.7674
C6	2.6204	2.9415	2.9224	1.4395	4.1617		4.6311	1.0882	4.2538	4.9225	1.0914	1.0904
H7	3.5269	3.9186	2.0163	4.4037	1.0892	4.6311		5.6114	1.7856	1.7803	4.8833	3.9987
H8	3.5025	3.8961	3.8861	2.0178	5.1923	1.0882	5.6114		5.3369	5.9187	1.7883	1.7912
H9	2.8373	2.5895	2.0853	4.0492	1.0921	4.2538	1.7856	5.3369		1.7914	4.1267	3.9398
H10	2.8827	3.3457	2.0919	4.2344	1.0952	4.9225	1.7803	5.9187	1.7914		5.0985	4.6574
H11	2.7922	2.5327	3.3114	2.0861	4.3134	1.0914	4.8833	1.7883	4.1267	5.0985		1.7932
H12	2.9632	3.3547	2.6097	2.0810	3.7674	1.0904	3.9987	1.7912	3.9398	4.6574	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.253	S1	O4	C6	117.260
O2	S1	O3	105.950	O2	S1	O4	109.898
O3	S1	O4	93.864	O3	C5	H7	105.581
O3	C5	H9	110.883	O3	C5	H10	111.230
O4	C6	H8	105.084	O4	C6	H11	110.272
O4	C6	H12	109.919	H7	C5	H9	109.891
H7	C5	H10	109.182	H8	C6	H11	110.273
H8	C6	H12	110.611	H9	C5	H10	109.974
H11	C6	H12	110.554

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

using model chemistry: B1B95/6-31+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	1.069
2	O	-0.629
3	O	-0.501
4	O	-0.420
5	C	-0.280
6	C	-0.294
7	H	0.171
8	H	0.173
9	H	0.185
10	H	0.157
11	H	0.188
12	H	0.181

	x	y	z	Total
	-0.770	-1.597	0.206	1.784
CHELPG
AIM
ESP

	x	y	z
x	9.725	-0.061	0.045
y	-0.061	7.898	0.186
z	0.045	0.186	7.045

<r²>	191.123
(<r²>)^1/2	13.825

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

using model chemistry: B1B95/6-31+G**

States and conformations

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