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	hartrees
Energy at 0K	-701.429993
Energy at 298.15K	-701.438363
HF Energy	-701.429993
Nuclear repulsion energy	356.144329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	2986	12.67
2	A	3291	2977	18.29
3	A	3290	2976	16.41
4	A	3253	2943	26.72
5	A	3209	2903	38.26
6	A	3174	2872	49.57
7	A	1630	1474	13.36
8	A	1629	1474	7.60
9	A	1615	1461	6.83
10	A	1614	1460	7.27
11	A	1602	1449	1.05
12	A	1594	1442	0.09
13	A	1330	1203	205.28
14	A	1312	1187	21.02
15	A	1304	1180	8.36
16	A	1284	1162	4.02
17	A	1281	1158	1.86
18	A	1156	1046	146.86
19	A	1126	1018	516.31
20	A	851	770	67.82
21	A	826	747	224.12
22	A	653	591	17.97
23	A	524	474	5.21
24	A	447	404	14.50
25	A	310	280	6.04
26	A	246	222	8.20
27	A	158	143	6.82
28	A	136	123	2.38
29	A	93	84	4.92
30	A	76	69	2.97

Atom	x (Å)	y (Å)	z (Å)
S1	-0.037	0.556	-0.472
O2	-0.020	1.346	0.723
O3	-0.885	-0.755	-0.122
O4	1.337	-0.178	-0.615
C5	-2.245	-0.556	0.222
C6	1.984	-0.761	0.514
H7	-2.679	-1.538	0.317
H8	2.967	-1.038	0.171
H9	-2.323	-0.023	1.158
H10	-2.763	-0.009	-0.557
H11	2.055	-0.043	1.315
H12	1.443	-1.636	0.839

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4327	1.5998	1.5649	2.5671	2.6066	3.4613	3.4613	2.8661	2.7846	2.8160	2.9516
O2	1.4327		2.4251	2.4405	2.9702	2.9158	3.9441	3.8615	2.7150	3.3168	2.5662	3.3235
O3	1.5998	2.4251		2.3486	1.4167	2.9392	2.0055	3.8737	2.0600	2.0668	3.3491	2.6680
O4	1.5649	2.4405	2.3486		3.6982	1.4265	4.3413	2.0036	4.0704	4.1042	2.0640	2.0622
C5	2.5671	2.9702	1.4167	3.6982		4.2441	1.0776	5.2343	1.0796	1.0838	4.4658	3.8914
C6	2.6066	2.9158	2.9392	1.4265	4.2441		4.7313	1.0771	4.4176	4.9243	1.0781	1.0788
H7	3.4613	3.9441	2.0055	4.3413	1.0776	4.7313		5.6697	1.7689	1.7628	5.0632	4.1554
H8	3.4613	3.8615	3.8737	2.0036	5.2343	1.0771	5.6697		5.4766	5.8670	1.7695	1.7686
H9	2.8661	2.7150	2.0600	4.0704	1.0796	4.4176	1.7689	5.4766		1.7698	4.3810	4.1092
H10	2.7846	3.3168	2.0668	4.1042	1.0838	4.9243	1.7628	5.8670	1.7698		5.1687	4.7203
H11	2.8160	2.5662	3.3491	2.0640	4.4658	1.0781	5.0632	1.7695	4.3810	5.1687		1.7713
H12	2.9516	3.3235	2.6680	2.0622	3.8914	1.0788	4.1554	1.7686	4.1092	4.7203	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.512	S1	O4	C6	121.162
O2	S1	O3	106.075	O2	S1	O4	108.923
O3	S1	O4	95.820	O3	C5	H7	106.241
O3	C5	H9	110.493	O3	C5	H10	110.793
O4	C6	H8	105.466	O4	C6	H11	110.217
O4	C6	H12	110.029	H7	C5	H9	110.169
H7	C5	H10	109.297	H8	C6	H11	110.373
H8	C6	H12	110.237	H9	C5	H10	109.788
H11	C6	H12	110.413

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

using model chemistry: HF/daug-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	0.748
2	O	-1.096
3	O	-0.416
4	O	-0.522
5	C	-1.346
6	C	-1.342
7	H	0.634
8	H	0.681
9	H	0.624
10	H	0.794
11	H	0.695
12	H	0.546

	x	y	z	Total
	-0.734	-2.176	-0.035	2.297
CHELPG
AIM
ESP

	x	y	z
x	9.199	-0.041	0.052
y	-0.041	7.447	0.008
z	0.052	0.008	6.874

<r²>	188.118
(<r²>)^1/2	13.716

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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