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	hartrees
Energy at 0K	-72.827712
Energy at 298.15K	-72.835671
Nuclear repulsion energy	147.890378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3060	20.17
2	A	3181	3045	22.60
3	A	3180	3044	17.63
4	A	3142	3008	37.40
5	A	3087	2955	36.83
6	A	3055	2924	65.60
7	A	1500	1436	15.66
8	A	1499	1434	8.79
9	A	1489	1425	9.08
10	A	1483	1419	6.90
11	A	1465	1403	0.40
12	A	1463	1400	0.45
13	A	1206	1154	147.16
14	A	1183	1133	9.43
15	A	1178	1128	3.69
16	A	1170	1120	3.04
17	A	1167	1117	1.21
18	A	1075	1029	128.78
19	A	1040	996	226.15
20	A	742	710	105.58
21	A	685	656	224.81
22	A	564	540	16.20
23	A	451	432	3.77
24	A	376	360	8.29
25	A	281	269	6.42
26	A	224	214	6.89
27	A	173	166	5.15
28	A	148	142	0.08
29	A	100	96	6.78
30	A	74	71	4.37

Atom	x (Å)	y (Å)	z (Å)
S1	-0.026	0.588	-0.499
O2	-0.047	1.371	0.758
O3	-0.903	-0.819	-0.191
O4	1.407	-0.199	-0.638
C5	-2.243	-0.554	0.248
C6	1.949	-0.772	0.571
H7	-2.717	-1.536	0.380
H8	2.974	-1.071	0.317
H9	-2.247	-0.007	1.204
H10	-2.809	0.019	-0.509
H11	1.964	-0.025	1.380
H12	1.358	-1.650	0.874

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4816	1.6863	1.6413	2.6024	2.6262	3.5392	3.5247	2.8611	2.8404	2.8048	2.9681
O2	1.4816		2.5359	2.5553	2.9643	2.9342	3.9658	3.9100	2.6340	3.3263	2.5252	3.3336
O3	1.6863	2.5359		2.4333	1.4344	2.9521	2.0326	3.9183	2.1002	2.1070	3.3636	2.6335
O4	1.6413	2.5553	2.4333		3.7724	1.4438	4.4537	2.0319	4.0966	4.2241	2.1007	2.0957
C5	2.6024	2.9643	1.4344	3.7724		4.2095	1.0992	5.2430	1.1018	1.1055	4.3878	3.8158
C6	2.6262	2.9342	2.9521	1.4438	4.2095		4.7322	1.0984	4.3113	4.9429	1.1008	1.1002
H7	3.5392	3.9658	2.0326	4.4537	1.0992	4.7322		5.7109	1.7999	1.7940	5.0194	4.1071
H8	3.5247	3.9100	3.9183	2.0319	5.2430	1.0984	5.7109		5.4018	5.9432	1.8021	1.8044
H9	2.8611	2.6340	2.1002	4.0966	1.1018	4.3113	1.7999	5.4018		1.8035	4.2139	3.9754
H10	2.8404	3.3263	2.1070	4.2241	1.1055	4.9429	1.7940	5.9432	1.8035		5.1332	4.6976
H11	2.8048	2.5252	3.3636	2.1007	4.3878	1.1008	5.0194	1.8021	4.2139	5.1332		1.8062
H12	2.9681	3.3336	2.6335	2.0957	3.8158	1.1002	4.1071	1.8044	3.9754	4.6976	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	112.760	S1	O4	C6	116.549
O2	S1	O3	106.173	O2	S1	O4	109.715
O3	S1	O4	93.973	O3	C5	H7	105.936
O3	C5	H9	111.136	O3	C5	H10	111.450
O4	C6	H8	105.315	O4	C6	H11	110.564
O4	C6	H12	110.200	H7	C5	H9	109.727
H7	C5	H10	108.924	H8	C6	H11	110.057
H8	C6	H12	110.312	H9	C5	H10	109.580
H11	C6	H12	110.290

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	0.540
2	O	-0.379
3	O	-0.269
4	O	-0.236
5	C	-0.432
6	C	-0.438
7	H	0.214
8	H	0.211
9	H	0.206
10	H	0.172
11	H	0.210
12	H	0.202

	x	y	z	Total
	-0.798	-1.483	0.253	1.703
CHELPG
AIM
ESP

	x	y	z
x	8.524	0.026	-0.019
y	0.026	6.837	0.184
z	-0.019	0.184	5.940

<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)