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	hartrees
Energy at 0K	-703.816626
Energy at 298.15K	-703.824523
HF Energy	-703.816626
Nuclear repulsion energy	349.671226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3038	8.46
2	A	3141	3023	10.28
3	A	3139	3022	10.60
4	A	3101	2985	20.62
5	A	3060	2945	28.56
6	A	3025	2912	48.70
7	A	1508	1451	13.73
8	A	1507	1450	6.49
9	A	1492	1436	7.48
10	A	1489	1434	7.43
11	A	1469	1414	0.42
12	A	1459	1405	0.43
13	A	1221	1175	152.76
14	A	1189	1145	4.15
15	A	1184	1140	1.30
16	A	1175	1131	1.97
17	A	1168	1124	1.21
18	A	1026	988	131.66
19	A	986	949	259.47
20	A	737	710	85.34
21	A	674	649	229.10
22	A	571	550	15.16
23	A	461	444	2.31
24	A	389	374	6.35
25	A	281	270	4.88
26	A	221	212	6.90
27	A	142	136	4.72
28	A	122	117	1.97
29	A	93	90	3.94
30	A	74	71	3.24

Atom	x (Å)	y (Å)	z (Å)
S1	-0.023	0.573	-0.485
O2	-0.053	1.371	0.736
O3	-0.930	-0.803	-0.185
O4	1.410	-0.187	-0.629
C5	-2.280	-0.554	0.246
C6	2.003	-0.769	0.559
H7	-2.725	-1.532	0.411
H8	3.032	-0.984	0.288
H9	-2.293	0.020	1.171
H10	-2.849	-0.027	-0.523
H11	1.974	-0.061	1.384
H12	1.481	-1.685	0.825

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4594	1.6751	1.6287	2.6264	2.6450	3.5406	3.5156	2.8644	2.8890	2.8079	3.0133
O2	1.4594		2.5184	2.5363	2.9836	2.9733	3.9587	3.9076	2.6518	3.3697	2.5651	3.4210
O3	1.6751	2.5184		2.4603	1.4387	3.0257	2.0271	3.9948	2.0915	2.0975	3.3827	2.7592
O4	1.6287	2.5363	2.4603		3.8101	1.4494	4.4712	2.0269	4.1231	4.2635	2.0942	2.0890
C5	2.6264	2.9836	1.4387	3.8101		4.2994	1.0873	5.3299	1.0886	1.0927	4.4305	3.9701
C6	2.6450	2.9733	3.0257	1.4494	4.2994		4.7913	1.0861	4.4107	5.0261	1.0880	1.0869
H7	3.5406	3.9587	2.0271	4.4712	1.0873	4.7913		5.7850	1.7812	1.7760	5.0188	4.2297
H8	3.5156	3.9076	3.9948	2.0269	5.3299	1.0861	5.7850		5.4911	6.0139	1.7816	1.7849
H9	2.8644	2.6518	2.0915	4.1231	1.0886	4.4107	1.7812	5.4911		1.7842	4.2729	4.1563
H10	2.8890	3.3697	2.0975	4.2635	1.0927	5.0261	1.7760	6.0139	1.7842		5.1862	4.8291
H11	2.8079	2.5651	3.3827	2.0942	4.4305	1.0880	5.0188	1.7816	4.2729	5.1862		1.7867
H12	3.0133	3.4210	2.7592	2.0890	3.9701	1.0869	4.2297	1.7849	4.1563	4.8291	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.804	S1	O4	C6	118.365
O2	S1	O3	106.718	O2	S1	O4	110.314
O3	S1	O4	96.257	O3	C5	H7	105.894
O3	C5	H9	110.939	O3	C5	H10	111.168
O4	C6	H8	105.244	O4	C6	H11	110.432
O4	C6	H12	110.078	H7	C5	H9	109.892
H7	C5	H10	109.112	H8	C6	H11	110.060
H8	C6	H12	110.445	H9	C5	H10	109.753
H11	C6	H12	110.466

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

using model chemistry: B3LYP/Def2TZVPP

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	0.689
2	O	-0.470
3	O	-0.327
4	O	-0.303
5	C	-0.169
6	C	-0.182
7	H	0.122
8	H	0.128
9	H	0.135
10	H	0.109
11	H	0.137
12	H	0.131

	x	y	z	Total
	-0.623	-1.729	0.146	1.843
CHELPG
AIM
ESP

	x	y	z
x	10.073	-0.066	0.069
y	-0.066	7.849	0.041
z	0.069	0.041	7.035

<r²>	192.760
(<r²>)^1/2	13.884

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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