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	hartrees
Energy at 0K	-703.159017
Energy at 298.15K	-703.166883
HF Energy	-702.841450
Nuclear repulsion energy	347.094933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3059	11.06
2	A	3206	3043	10.90
3	A	3203	3041	11.71
4	A	3162	3002	23.01
5	A	3112	2953	25.46
6	A	3076	2920	48.60
7	A	1556	1477	14.17
8	A	1555	1476	5.50
9	A	1539	1461	5.60
10	A	1535	1457	6.77
11	A	1503	1427	3.38
12	A	1490	1414	0.95
13	A	1211	1149	61.53
14	A	1208	1147	2.42
15	A	1199	1138	50.71
16	A	1195	1134	8.62
17	A	1187	1127	9.87
18	A	1047	993	131.34
19	A	1010	959	230.90
20	A	727	690	95.72
21	A	671	637	215.00
22	A	558	530	15.23
23	A	450	427	3.13
24	A	373	354	8.05
25	A	285	270	5.67
26	A	222	211	7.57
27	A	159	151	3.78
28	A	133	127	3.85
29	A	86	81	4.10
30	A	65	62	3.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	0.026	-0.106
O2	0.014	1.657	0.023
O3	1.448	-0.923	0.024
O4	-1.487	-0.916	0.019
C5	2.575	-0.013	0.061
C6	-2.600	0.003	0.056
H7	3.416	-0.674	0.138
H8	-3.388	-0.653	0.126
H9	2.604	0.559	-0.848
H10	2.495	0.629	0.920
H11	-2.420	0.651	0.898
H12	-2.533	0.591	-0.761

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6363	1.7268	1.7734	2.5697	2.6157	3.4845	3.4743	2.7492	2.7542	2.7039	2.6873
O2	1.6363		2.9518	2.9781	3.0577	3.0925	4.1255	4.1133	2.9451	2.8313	2.7752	2.8701
O3	1.7268	2.9518		2.9350	1.4491	4.1524	1.9868	4.8451	2.0721	2.0751	4.2669	4.3312
O4	1.7734	2.9781	2.9350		4.1612	1.4436	4.9102	1.9226	4.4340	4.3647	2.0245	1.9930
C5	2.5697	3.0577	1.4491	4.1612		5.1746	1.0724	5.9981	1.0745	1.0750	5.1084	5.2091
C6	2.6157	3.0925	4.1524	1.4436	5.1746		6.0540	1.0285	5.3106	5.2047	1.0771	1.0084
H7	3.4845	4.1255	1.9868	4.9102	1.0724	6.0540		6.8044	1.7754	1.7767	6.0328	6.1482
H8	3.4743	4.1133	4.8451	1.9226	5.9981	1.0285	6.8044		6.1908	6.0733	1.7980	1.7506
H9	2.7492	2.9451	2.0721	4.4340	1.0745	5.3106	1.7754	6.1908		1.7727	5.3199	5.1380
H10	2.7542	2.8313	2.0751	4.3647	1.0750	5.2047	1.7767	6.0733	1.7727		4.9153	5.3016
H11	2.7039	2.7752	4.2669	2.0245	5.1084	1.0771	6.0328	1.7980	5.3199	4.9153		1.6637
H12	2.6873	2.8701	4.3312	1.9930	5.2091	1.0084	6.1482	1.7506	5.1380	5.3016	1.6637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	107.701	S1	O4	C6	108.360
O2	S1	O3	122.704	O2	S1	O4	121.658
O3	S1	O4	113.957	O3	C5	H7	102.970
O3	C5	H9	109.492	O3	C5	H10	109.707
O4	C6	H8	100.763	O4	C6	H11	105.949
O4	C6	H12	107.407	H7	C5	H9	111.577
H7	C5	H10	111.660	H8	C6	H11	117.261
H8	C6	H12	118.501	H9	C5	H10	111.119
H11	C6	H12	105.785

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

using model chemistry: B2PLYP/6-31G*

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	1.221
2	O	-0.644
3	O	-0.632
4	O	-0.593
5	C	-0.225
6	C	-0.230
7	H	0.185
8	H	0.185
9	H	0.161
10	H	0.191
11	H	0.187
12	H	0.195

	x	y	z
x	8.733	0.034	-0.035
y	0.034	6.856	0.149
z	-0.035	0.149	5.899

<r²>	192.191
(<r²>)^1/2	13.863

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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