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	hartrees
Energy at 0K	-703.631479
Energy at 298.15K	-703.639153
HF Energy	-703.631479
Nuclear repulsion energy	345.280713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3056	9.48
2	A	3084	3037	11.31
3	A	3083	3036	13.48
4	A	3042	2996	25.28
5	A	3002	2956	34.95
6	A	2965	2920	60.96
7	A	1475	1453	13.48
8	A	1474	1452	5.99
9	A	1458	1436	6.06
10	A	1455	1432	7.86
11	A	1430	1409	0.88
12	A	1420	1398	0.52
13	A	1160	1142	83.59
14	A	1157	1139	7.96
15	A	1147	1130	27.55
16	A	1145	1128	12.72
17	A	1138	1121	8.41
18	A	975	960	122.05
19	A	932	918	181.56
20	A	681	671	84.17
21	A	611	602	216.59
22	A	533	525	16.34
23	A	436	429	2.05
24	A	358	353	3.26
25	A	271	267	4.41
26	A	215	212	5.06
27	A	143	141	4.85
28	A	119	117	1.74
29	A	88	87	3.22
30	A	59	58	3.40

Atom	x (Å)	y (Å)	z (Å)
S1	-0.024	0.590	-0.494
O2	-0.042	1.379	0.752
O3	-0.922	-0.818	-0.180
O4	1.409	-0.206	-0.640
C5	-2.275	-0.556	0.245
C6	1.983	-0.777	0.568
H7	-2.730	-1.537	0.393
H8	3.007	-1.035	0.296
H9	-2.287	0.007	1.184
H10	-2.834	-0.009	-0.525
H11	1.979	-0.041	1.375
H12	1.425	-1.669	0.860

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4746	1.6996	1.6456	2.6323	2.6507	3.5546	3.5291	2.8777	2.8733	2.8114	3.0064
O2	1.4746		2.5436	2.5599	2.9978	2.9636	3.9819	3.9155	2.6671	3.3692	2.5470	3.3844
O3	1.6996	2.5436		2.4536	1.4428	3.0002	2.0284	3.9638	2.0990	2.1046	3.3818	2.7046
O4	1.6456	2.5599	2.4536		3.8054	1.4547	4.4689	2.0297	4.1277	4.2490	2.1012	2.0961
C5	2.6323	2.9978	1.4428	3.8054		4.2765	1.0915	5.3044	1.0940	1.0975	4.4313	3.9129
C6	2.6507	2.9636	3.0002	1.4547	4.2765		4.7772	1.0903	4.3857	4.9989	1.0926	1.0921
H7	3.5546	3.9819	2.0284	4.4689	1.0915	4.7772		5.7598	1.7897	1.7857	5.0370	4.1833
H8	3.5291	3.9155	3.9638	2.0297	5.3044	1.0903	5.7598		5.4688	5.9871	1.7918	1.7952
H9	2.8777	2.6671	2.0990	4.1277	1.0940	4.3857	1.7897	5.4688		1.7939	4.2708	4.0863
H10	2.8733	3.3692	2.1046	4.2490	1.0975	4.9989	1.7857	5.9871	1.7939		5.1742	4.7764
H11	2.8114	2.5470	3.3818	2.1012	4.4313	1.0926	5.0370	1.7918	4.2708	5.1742		1.7951
H12	3.0064	3.3844	2.7046	2.0961	3.9129	1.0921	4.1833	1.7952	4.0863	4.7764	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.537	S1	O4	C6	117.385
O2	S1	O3	106.297	O2	S1	O4	110.136
O3	S1	O4	94.344	O3	C5	H7	105.492
O3	C5	H9	110.928	O3	C5	H10	111.164
O4	C6	H8	104.886	O4	C6	H11	110.339
O4	C6	H12	109.960	H7	C5	H9	109.947
H7	C5	H10	109.325	H8	C6	H11	110.337
H8	C6	H12	110.686	H9	C5	H10	109.891
H11	C6	H12	110.501

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

using model chemistry: B97D3/aug-cc-pVTZ

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	1.079
2	O	-0.762
3	O	-0.449
4	O	-0.457
5	C	-0.322
6	C	-0.316
7	H	0.166
8	H	0.176
9	H	0.242
10	H	0.191
11	H	0.243
12	H	0.211

	x	y	z	Total
	-0.573	-1.491	0.234	1.614
CHELPG
AIM
ESP

	x	y	z
x	11.368	-0.087	0.060
y	-0.087	8.923	0.023
z	0.060	0.023	8.044

<r²>	195.950
(<r²>)^1/2	13.998

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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