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	hartrees
Energy at 0K	-315.433003
Energy at 298.15K	-315.440156
Nuclear repulsion energy	222.774724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3054	7.59
2	A	3176	3053	19.68
3	A	3146	3024	41.72
4	A	3145	3023	6.69
5	A	3046	2927	51.83
6	A	3044	2926	12.63
7	A	1522	1463	1.20
8	A	1515	1456	31.42
9	A	1498	1440	23.72
10	A	1490	1433	8.75
11	A	1460	1403	18.22
12	A	1452	1396	0.33
13	A	1163	1118	1.46
14	A	1161	1116	3.57
15	A	1135	1091	1.94
16	A	1133	1089	0.85
17	A	959	921	86.90
18	A	939	903	70.19
19	A	902	867	64.74
20	A	546	525	59.69
21	A	534	514	136.38
22	A	499	479	11.96
23	A	409	393	0.34
24	A	248	239	10.74
25	A	243	234	18.76
26	A	234	225	20.71
27	A	120	116	0.29
28	A	89	86	5.02
29	A	83	80	3.25
30	A	52	50	0.64

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	0.879	0.782
O2	0.000	1.556	-0.689
O3	1.403	-0.275	0.776
O4	-1.403	-0.274	0.776
C5	1.902	-0.705	-0.543
C6	-1.901	-0.705	-0.543
H7	2.968	-0.894	-0.391
H8	-2.967	-0.896	-0.391
H9	1.389	-1.623	-0.854
H10	1.760	0.083	-1.293
H11	-1.760	0.083	-1.293
H12	-1.388	-1.623	-0.854

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6191	1.8165	1.8165	2.8076	2.8075	3.6509	3.6512	3.2969	2.8348	2.8352	3.2961
O2	1.6191		2.7320	2.7320	2.9580	2.9582	3.8599	3.8606	3.4732	2.3726	2.3733	3.4727
O3	1.8165	2.7320		2.8062	1.4740	3.5837	2.0479	4.5657	2.1153	2.1295	3.7964	3.5021
O4	1.8165	2.7320	2.8062		3.5842	1.4740	4.5663	2.0478	3.5035	3.7961	2.1295	2.1154
C5	2.8076	2.9580	1.4740	3.5842		3.8030	1.0932	4.8749	1.0962	1.0976	3.8200	3.4296
C6	2.8075	2.9582	3.5837	1.4740	3.8030		4.8750	1.0932	3.4305	3.8192	1.0976	1.0962
H7	3.6509	3.8599	2.0479	4.5663	1.0932	4.8750		5.9347	1.7988	1.7969	4.9112	4.4406
H8	3.6512	3.8606	4.5657	2.0478	4.8749	1.0932	5.9347		4.4411	4.9105	1.7969	1.7988
H9	3.2969	3.4732	2.1153	3.5035	1.0962	3.4305	1.7988	4.4411		1.8003	3.6088	2.7778
H10	2.8348	2.3726	2.1295	3.7961	1.0976	3.8192	1.7969	4.9105	1.8003		3.5195	3.6072
H11	2.8352	2.3733	3.7964	2.1295	3.8200	1.0976	4.9112	1.7969	3.6088	3.5195		1.8003
H12	3.2961	3.4727	3.5021	2.1154	3.4296	1.0962	4.4406	1.7988	2.7778	3.6072	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.745	S1	O4	C6	116.744
O2	S1	O3	105.199	O2	S1	O4	105.203
O3	S1	O4	101.144	O3	C5	H7	104.851
O3	C5	H9	109.906	O3	C5	H10	110.962
O4	C6	H8	104.848	O4	C6	H11	110.963
O4	C6	H12	109.911	H7	C5	H9	110.491
H7	C5	H10	110.212	H8	C6	H11	110.212
H8	C6	H12	110.488	H9	C5	H10	110.299
H11	C6	H12	110.300

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

using model chemistry: B3LYP/LANL2DZ

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	1.045
2	O	-0.620
3	O	-0.473
4	O	-0.473
5	C	-0.446
6	C	-0.446
7	H	0.240
8	H	0.240
9	H	0.214
10	H	0.252
11	H	0.252
12	H	0.214

	x	y	z	Total
	0.000	-1.614	-1.464	2.179
CHELPG
AIM
ESP

	x	y	z
x	9.825	0.001	-0.001
y	0.001	7.381	-0.266
z	-0.001	-0.266	6.273

<r²>	192.816
(<r²>)^1/2	13.886

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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