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	hartrees
Energy at 0K	-701.305254
Energy at 298.15K	-701.313630
Nuclear repulsion energy	357.346037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3002	12.16
2	A	3307	2994	21.39
3	A	3302	2990	17.76
4	A	3267	2958	27.94
5	A	3215	2912	33.70
6	A	3181	2881	46.63
7	A	1631	1477	12.29
8	A	1630	1476	5.26
9	A	1617	1464	4.44
10	A	1614	1462	5.16
11	A	1604	1452	1.59
12	A	1594	1444	0.22
13	A	1356	1228	186.59
14	A	1314	1189	19.44
15	A	1307	1183	3.77
16	A	1286	1164	3.69
17	A	1282	1161	1.91
18	A	1167	1056	157.02
19	A	1131	1024	483.25
20	A	856	775	68.03
21	A	825	747	224.00
22	A	655	593	17.23
23	A	525	475	3.94
24	A	450	408	14.75
25	A	315	285	6.32
26	A	250	227	8.09
27	A	162	147	7.78
28	A	135	122	1.76
29	A	87	79	4.20
30	A	70	63	2.31

Atom	x (Å)	y (Å)	z (Å)
S1	-0.031	0.576	-0.466
O2	-0.036	1.325	0.746
O3	-0.873	-0.750	-0.173
O4	1.343	-0.154	-0.610
C5	-2.218	-0.571	0.226
C6	1.949	-0.785	0.515
H7	-2.646	-1.560	0.302
H8	2.964	-1.000	0.217
H9	-2.267	-0.069	1.182
H10	-2.769	0.000	-0.515
H11	1.940	-0.119	1.366
H12	1.426	-1.702	0.749

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4244	1.5978	1.5626	2.5645	2.5953	3.4626	3.4531	2.8514	2.7985	2.7789	2.9644
O2	1.4244		2.4187	2.4346	2.9369	2.9062	3.9153	3.8324	2.6662	3.2887	2.5246	3.3612
O3	1.5978	2.4187		2.3356	1.4146	2.9045	2.0064	3.8650	2.0604	2.0683	3.2672	2.6532
O4	1.5626	2.4346	2.3356		3.6813	1.4252	4.3265	2.0073	4.0312	4.1162	2.0641	2.0613
C5	2.5645	2.9369	1.4146	3.6813		4.1826	1.0803	5.2002	1.0816	1.0860	4.3348	3.8513
C6	2.5953	2.9062	2.9045	1.4252	4.1826		4.6646	1.0798	4.3282	4.8930	1.0801	1.0809
H7	3.4626	3.9153	2.0064	4.3265	1.0803	4.6646		5.6388	1.7727	1.7658	4.9228	4.0989
H8	3.4531	3.8324	3.8650	2.0073	5.2002	1.0798	5.6388		5.4006	5.8663	1.7731	1.7725
H9	2.8514	2.6662	2.0604	4.0312	1.0816	4.3282	1.7727	5.4006		1.7716	4.2111	4.0612
H10	2.7985	3.2887	2.0683	4.1162	1.0860	4.8930	1.7658	5.8663	1.7716		5.0722	4.7007
H11	2.7789	2.5246	3.2672	2.0641	4.3348	1.0801	4.9228	1.7731	4.2111	5.0722		1.7741
H12	2.9644	3.3612	2.6532	2.0613	3.8513	1.0809	4.0989	1.7725	4.0612	4.7007	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.575	S1	O4	C6	120.533
O2	S1	O3	106.173	O2	S1	O4	109.098
O3	S1	O4	95.287	O3	C5	H7	106.295
O3	C5	H9	110.556	O3	C5	H10	110.926
O4	C6	H8	105.689	O4	C6	H11	110.186
O4	C6	H12	109.916	H7	C5	H9	110.173
H7	C5	H10	109.201	H8	C6	H11	110.353
H8	C6	H12	110.242	H9	C5	H10	109.635
H11	C6	H12	110.359

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

using model chemistry: HF/6-31G(2df,p)

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	0.704
2	O	-0.477
3	O	-0.426
4	O	-0.385
5	C	-0.197
6	C	-0.202
7	H	0.164
8	H	0.165
9	H	0.170
10	H	0.145
11	H	0.177
12	H	0.161

	x	y	z	Total
	-0.696	-2.070	0.118	2.187
CHELPG
AIM
ESP

	x	y	z
x	8.186	-0.006	0.040
y	-0.006	6.521	0.027
z	0.040	0.027	5.827

<r²>	185.814
(<r²>)^1/2	13.631

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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