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	hartrees
Energy at 0K	-703.800527
Energy at 298.15K	-703.808426
Nuclear repulsion energy	349.732303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3046	7.46
2	A	3136	3033	9.28
3	A	3134	3030	9.36
4	A	3096	2994	19.11
5	A	3055	2954	30.06
6	A	3021	2921	48.78
7	A	1509	1459	14.74
8	A	1508	1458	7.27
9	A	1494	1445	7.79
10	A	1491	1441	8.16
11	A	1471	1422	0.23
12	A	1461	1413	0.52
13	A	1218	1178	156.16
14	A	1192	1152	3.88
15	A	1186	1146	1.78
16	A	1177	1138	2.16
17	A	1170	1131	1.21
18	A	1025	991	130.89
19	A	985	952	256.06
20	A	733	709	85.87
21	A	669	647	226.75
22	A	570	551	15.44
23	A	459	443	2.38
24	A	387	374	6.07
25	A	279	270	4.84
26	A	218	211	6.68
27	A	143	138	4.28
28	A	123	119	2.31
29	A	94	91	4.26
30	A	73	71	3.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.030	0.584	-0.478
O2	-0.035	1.369	0.744
O3	-0.897	-0.791	-0.151
O4	1.375	-0.183	-0.630
C5	-2.263	-0.568	0.226
C6	1.984	-0.785	0.537
H7	-2.699	-1.554	0.363
H8	3.006	-1.004	0.244
H9	-2.320	-0.004	1.156
H10	-2.806	-0.040	-0.562
H11	1.971	-0.087	1.370
H12	1.458	-1.700	0.798

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4529	1.6578	1.6081	2.6097	2.6380	3.5213	3.5014	2.8742	2.8470	2.8054	3.0104
O2	1.4529		2.4915	2.5075	2.9971	2.9595	3.9724	3.8896	2.6969	3.3721	2.5564	3.4136
O3	1.6578	2.4915		2.3996	1.4353	2.9612	2.0233	3.9283	2.0867	2.0925	3.3216	2.6969
O4	1.6081	2.5075	2.3996		3.7574	1.4469	4.4111	2.0241	4.1080	4.1842	2.0894	2.0851
C5	2.6097	2.9971	1.4353	3.7574		4.2639	1.0865	5.2874	1.0890	1.0924	4.4125	3.9319
C6	2.6380	2.9595	2.9612	1.4469	4.2639		4.7482	1.0856	4.4178	4.9704	1.0877	1.0873
H7	3.5213	3.9724	2.0233	4.4111	1.0865	4.7482		5.7323	1.7818	1.7766	4.9973	4.1821
H8	3.5014	3.8896	3.9283	2.0241	5.2874	1.0856	5.7323		5.4954	5.9464	1.7835	1.7855
H9	2.8742	2.6969	2.0867	4.1080	1.0890	4.4178	1.7818	5.4954		1.7856	4.2973	4.1571
H10	2.8470	3.3721	2.0925	4.1842	1.0924	4.9704	1.7766	5.9464	1.7856		5.1533	4.7739
H11	2.8054	2.5564	3.3216	2.0894	4.4125	1.0877	4.9973	1.7835	4.2973	5.1533		1.7872
H12	3.0104	3.4136	2.6969	2.0851	3.9319	1.0873	4.1821	1.7855	4.1571	4.7739	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.878	S1	O4	C6	119.334
O2	S1	O3	106.254	O2	S1	O4	109.906
O3	S1	O4	94.558	O3	C5	H7	105.871
O3	C5	H9	110.762	O3	C5	H10	111.031
O4	C6	H8	105.226	O4	C6	H11	110.247
O4	C6	H12	109.921	H7	C5	H9	109.971
H7	C5	H10	109.244	H8	C6	H11	110.301
H8	C6	H12	110.515	H9	C5	H10	109.879
H11	C6	H12	110.510

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.552
2	O	-0.445
3	O	-0.503
4	O	-0.471
5	C	-0.044
6	C	-0.030
7	H	0.144
8	H	0.146
9	H	0.170
10	H	0.148
11	H	0.172
12	H	0.159

	x	y	z	Total
	-0.631	-1.773	0.183	1.891
CHELPG
AIM
ESP

	x	y	z
x	10.513	-0.075	0.071
y	-0.075	8.345	0.021
z	0.071	0.021	7.554

<r²>	192.942
(<r²>)^1/2	13.890

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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