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	hartrees
Energy at 0K	-703.603426
Energy at 298.15K	-703.611578
HF Energy	-703.603426
Nuclear repulsion energy	350.279229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3047	10.80
2	A	3171	3033	10.67
3	A	3161	3024	12.86
4	A	3123	2987	23.29
5	A	3072	2938	26.77
6	A	3035	2903	50.94
7	A	1518	1452	14.50
8	A	1511	1445	10.72
9	A	1501	1436	6.65
10	A	1499	1433	10.21
11	A	1479	1415	1.73
12	A	1472	1408	1.15
13	A	1239	1185	159.72
14	A	1206	1154	1.85
15	A	1203	1150	2.27
16	A	1185	1134	1.35
17	A	1176	1124	2.04
18	A	1071	1024	143.91
19	A	1032	987	256.69
20	A	747	714	107.83
21	A	682	652	220.72
22	A	581	556	20.51
23	A	471	451	2.82
24	A	392	375	9.87
25	A	295	283	6.49
26	A	237	227	7.97
27	A	197	188	1.31
28	A	158	151	5.12
29	A	102	98	6.67
30	A	70	67	3.79

Atom	x (Å)	y (Å)	z (Å)
S1	-0.017	0.610	-0.484
O2	-0.069	1.339	0.783
O3	-0.905	-0.795	-0.257
O4	1.414	-0.159	-0.619
C5	-2.225	-0.577	0.250
C6	1.930	-0.810	0.560
H7	-2.671	-1.565	0.350
H8	2.969	-1.033	0.332
H9	-2.188	-0.084	1.224
H10	-2.822	0.020	-0.447
H11	1.867	-0.138	1.418
H12	1.370	-1.725	0.748

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4625	1.6775	1.6306	2.6123	2.6262	3.5315	3.5049	2.8481	2.8663	2.7800	2.9827
O2	1.4625		2.5162	2.5316	2.9328	2.9427	3.9228	3.8805	2.5902	3.2906	2.5164	3.3850
O3	1.6775	2.5162		2.4319	1.4309	2.9498	2.0204	3.9257	2.0841	2.0919	3.3043	2.6549
O4	1.6306	2.5316	2.4319		3.7650	1.4422	4.4282	2.0216	4.0471	4.2434	2.0870	2.0797
C5	2.6123	2.9328	1.4309	3.7650		4.1726	1.0884	5.2147	1.0914	1.0953	4.2777	3.8062
C6	2.6262	2.9427	2.9498	1.4422	4.1726		4.6672	1.0874	4.2335	4.9274	1.0911	1.0895
H7	3.5315	3.9228	2.0204	4.4282	1.0884	4.6672		5.6656	1.7855	1.7807	4.8755	4.0637
H8	3.5049	3.8805	3.9257	2.0216	5.2147	1.0874	5.6656		5.3191	5.9374	1.7872	1.7919
H9	2.8481	2.5902	2.0841	4.0471	1.0914	4.2335	1.7855	5.3191		1.7895	4.0601	3.9468
H10	2.8663	3.2906	2.0919	4.2434	1.0953	4.9274	1.7807	5.9374	1.7895		5.0485	4.6951
H11	2.7800	2.5164	3.3043	2.0870	4.2777	1.0911	4.8755	1.7872	4.0601	5.0485		1.7928
H12	2.9827	3.3850	2.6549	2.0797	3.8062	1.0895	4.0637	1.7919	3.9468	4.6951	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.128	S1	O4	C6	117.310
O2	S1	O3	106.315	O2	S1	O4	109.745
O3	S1	O4	94.626	O3	C5	H7	105.832
O3	C5	H9	110.715	O3	C5	H10	111.109
O4	C6	H8	105.232	O4	C6	H11	110.165
O4	C6	H12	109.672	H7	C5	H9	109.994
H7	C5	H10	109.267	H8	C6	H11	110.246
H8	C6	H12	110.799	H9	C5	H10	109.844
H11	C6	H12	110.600

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

using model chemistry: wB97X-D/6-311G**

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	0.952
2	O	-0.538
3	O	-0.494
4	O	-0.459
5	C	-0.146
6	C	-0.152
7	H	0.140
8	H	0.142
9	H	0.144
10	H	0.121
11	H	0.145
12	H	0.145

	x	y	z	Total
	-0.761	-1.621	0.227	1.805
CHELPG
AIM
ESP

	x	y	z
x	8.836	-0.049	0.052
y	-0.049	7.060	0.071
z	0.052	0.071	6.211

<r²>	189.492
(<r²>)^1/2	13.766

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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