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	hartrees
Energy at 0K	-703.595189
Energy at 298.15K	-703.602584
Nuclear repulsion energy	337.193206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3051	3.01
2	A	3056	3050	13.09
3	A	3032	3026	19.67
4	A	3030	3025	18.94
5	A	2953	2948	68.22
6	A	2950	2945	13.08
7	A	1434	1431	1.32
8	A	1426	1424	13.12
9	A	1426	1423	8.24
10	A	1416	1413	6.16
11	A	1383	1380	4.59
12	A	1375	1373	0.51
13	A	1129	1127	2.08
14	A	1127	1125	0.56
15	A	1110	1108	0.00
16	A	1108	1105	1.74
17	A	1068	1066	109.31
18	A	929	927	124.01
19	A	910	908	85.23
20	A	580	579	51.14
21	A	536	535	242.15
22	A	519	518	30.72
23	A	427	426	3.94
24	A	279	278	4.72
25	A	254	254	9.07
26	A	242	242	10.52
27	A	141	141	0.25
28	A	104	104	0.44
29	A	92	92	3.05
30	A	55	54	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.870	-0.340
O2	-0.000	-1.091	1.163
O3	1.359	0.162	-0.716
O4	-1.359	0.162	-0.716
C5	1.849	1.042	0.339
C6	-1.848	1.043	0.339
H7	2.928	1.164	0.147
H8	-2.927	1.164	0.147
H9	1.340	2.022	0.281
H10	1.695	0.587	1.333
H11	-1.693	0.588	1.333
H12	-1.340	2.023	0.280

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.5191	1.7478	1.7474	2.7449	2.7448	3.5980	3.5975	3.2477	2.7920	2.7915	3.2479
O2	1.5191		2.6362	2.6359	2.9408	2.9406	3.8328	3.8320	3.5025	2.3913	2.3907	3.5032
O3	1.7478	2.6362		2.7181	1.4581	3.4890	2.0512	4.4857	2.1107	2.1195	3.7010	3.4261
O4	1.7474	2.6359	2.7181		3.4893	1.4583	4.4858	2.0513	3.4262	3.7020	2.1196	2.1107
C5	2.7449	2.9408	1.4581	3.4893		3.6966	1.1027	4.7812	1.1059	1.1044	3.7065	3.3363
C6	2.7448	2.9406	3.4890	1.4583	3.6966		4.7810	1.1027	3.3356	3.7078	1.1044	1.1059
H7	3.5980	3.8328	2.0512	4.4858	1.1027	4.7810		5.8548	1.8099	1.8057	4.8052	4.3549
H8	3.5975	3.8320	4.4857	2.0513	4.7812	1.1027	5.8548		4.3547	4.8064	1.8058	1.8101
H9	3.2477	3.5025	2.1107	3.4262	1.1059	3.3356	1.8099	4.3547		1.8146	3.5159	2.6796
H10	2.7920	2.3913	2.1195	3.7020	1.1044	3.7078	1.8057	4.8064	1.8146		3.3878	3.5184
H11	2.7915	2.3907	3.7010	2.1196	3.7065	1.1044	4.8052	1.8058	3.5159	3.3878		1.8146
H12	3.2479	3.5032	3.4261	2.1107	3.3363	1.1059	4.3549	1.8101	2.6796	3.5184	1.8146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	117.501	S1	O4	C6	117.504
O2	S1	O3	107.390	O2	S1	O4	107.390
O3	S1	O4	102.095	O3	C5	H7	105.607
O3	C5	H9	110.051	O3	C5	H10	110.855
O4	C6	H8	105.604	O4	C6	H11	110.848
O4	C6	H12	110.042	H7	C5	H9	110.066
H7	C5	H10	109.797	H8	C6	H11	109.805
H8	C6	H12	110.077	H9	C5	H10	110.363
H11	C6	H12	110.364

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.285
2	O	-0.694
3	O	-0.597
4	O	-0.597
5	C	1.392
6	C	1.392
7	H	-0.460
8	H	-0.460
9	H	-0.330
10	H	-0.300
11	H	-0.300
12	H	-0.330

	x	y	z	Total
	-0.001	1.914	0.507	1.980
CHELPG
AIM
ESP

	x	y	z
x	11.560	0.000	-0.000
y	0.000	9.639	-0.083
z	-0.000	-0.083	8.591

<r²>	196.629
(<r²>)^1/2	14.022

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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