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	hartrees
Energy at 0K	-72.627863
Energy at 298.15K	-72.635347
Nuclear repulsion energy	141.305358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3055	17.92
2	A	3185	3050	33.78
3	A	3160	3026	53.70
4	A	3152	3018	5.91
5	A	3055	2925	52.88
6	A	3049	2919	13.49
7	A	1512	1448	6.37
8	A	1503	1440	7.17
9	A	1501	1438	24.15
10	A	1487	1424	16.08
11	A	1448	1386	28.41
12	A	1441	1380	0.11
13	A	1154	1105	0.64
14	A	1152	1103	2.17
15	A	1140	1091	1.34
16	A	1137	1089	2.20
17	A	993	951	84.72
18	A	978	936	60.18
19	A	911	873	71.07
20	A	554	530	63.46
21	A	537	514	134.73
22	A	499	478	10.25
23	A	399	382	0.01
24	A	286	274	1.42
25	A	243	232	19.74
26	A	238	228	28.12
27	A	208	199	4.34
28	A	141	135	1.81
29	A	100	96	4.17
30	A	53	50	2.75

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.912	-0.363
O2	0.001	-1.040	1.255
O3	1.408	0.190	-0.750
O4	-1.410	0.189	-0.749
C5	1.891	1.035	0.345
C6	-1.890	1.036	0.346
H7	1.392	2.017	0.313
H8	-2.968	1.151	0.168
H9	1.725	0.556	1.326
H10	2.969	1.149	0.167
H11	-1.724	0.559	1.327
H12	-1.389	2.017	0.311

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6231	1.8297	1.8296	2.8051	2.8049	3.3121	3.6531	2.8257	3.6527	2.8262	3.3110
O2	1.6231		2.7412	2.7412	2.9509	2.9515	3.4883	3.8464	2.3514	3.8455	2.3526	3.4886
O3	1.8297	2.7412		2.8182	1.4649	3.5767	2.1130	4.5735	2.1311	2.0479	3.7757	3.5058
O4	1.8296	2.7412	2.8182		3.5787	1.4649	3.5094	2.0479	3.7771	4.5751	2.1310	2.1131
C5	2.8051	2.9509	1.4649	3.5787		3.7804	1.1015	4.8631	1.1034	1.0987	3.7754	3.4241
C6	2.8049	2.9515	3.5767	1.4649	3.7804		3.4249	1.0987	3.7759	4.8630	1.1034	1.1015
H7	3.3121	3.4883	2.1130	3.5094	1.1015	3.4249		4.4469	1.8081	1.8058	3.5860	2.7812
H8	3.6531	3.8464	4.5735	2.0479	4.8631	1.0987	4.4469		4.8700	5.9365	1.8002	1.8058
H9	2.8257	2.3514	2.1311	3.7771	1.1034	3.7759	1.8081	4.8700		1.8002	3.4489	3.5866
H10	3.6527	3.8455	2.0479	4.5751	1.0987	4.8630	1.8058	5.9365	1.8002		4.8696	4.4462
H11	2.8262	2.3526	3.7757	2.1310	3.7754	1.1034	3.5860	1.8002	3.4489	4.8696		1.8082
H12	3.3110	3.4886	3.5058	2.1131	3.4241	1.1015	2.7812	1.8058	3.5866	4.4462	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.296	S1	O4	C6	116.289
O2	S1	O3	104.947	O2	S1	O4	104.955
O3	S1	O4	100.737	O3	C5	H7	110.038
O3	C5	H9	111.370	O3	C5	H10	105.145
O4	C6	H8	105.141	O4	C6	H11	111.368
O4	C6	H12	110.046	H7	C5	H9	110.183
H7	C5	H10	110.327	H8	C6	H11	109.670
H8	C6	H12	110.321	H9	C5	H10	109.673
H11	C6	H12	110.190

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

using model chemistry: B1B95/CEP-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	0.856
2	O	-0.524
3	O	-0.379
4	O	-0.379
5	C	-0.407
6	C	-0.407
7	H	0.181
8	H	0.215
9	H	0.224
10	H	0.215
11	H	0.224
12	H	0.181

	x	y	z	Total
	0.003	2.001	0.980	2.228
CHELPG
AIM
ESP

	x	y	z
x	9.763	0.000	0.000
y	0.000	7.222	-0.541
z	0.000	-0.541	6.626

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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