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	hartrees
Energy at 0K	-700.001520
Energy at 298.15K	-700.009756
HF Energy	-700.001520
Nuclear repulsion energy	350.085838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3041	1.63
2	A	3206	3039	15.67
3	A	3176	3010	16.73
4	A	3172	3006	13.80
5	A	3095	2933	39.08
6	A	3089	2928	4.63
7	A	1588	1505	5.61
8	A	1578	1495	17.52
9	A	1572	1490	19.74
10	A	1562	1480	5.18
11	A	1490	1412	10.55
12	A	1477	1400	0.30
13	A	1218	1155	108.36
14	A	1178	1117	0.35
15	A	1176	1115	0.00
16	A	1159	1099	5.16
17	A	1158	1098	0.80
18	A	1007	954	186.27
19	A	972	921	163.89
20	A	731	693	84.22
21	A	719	682	217.76
22	A	615	583	10.88
23	A	489	463	1.50
24	A	369	350	14.58
25	A	292	277	15.68
26	A	288	273	20.52
27	A	236	223	1.52
28	A	154	146	0.43
29	A	127	120	4.02
30	A	49	47	1.45

Atom	x (Å)	y (Å)	z (Å)
S1	-0.009	0.667	-0.466
O2	-0.065	1.310	0.851
O3	-0.861	-0.769	-0.310
O4	1.418	-0.107	-0.621
C5	-2.217	-0.619	0.224
C6	1.871	-0.896	0.540
H7	-2.624	-1.627	0.307
H8	2.924	-1.109	0.367
H9	-2.205	-0.146	1.209
H10	-2.862	-0.032	-0.442
H11	1.748	-0.320	1.461
H12	1.297	-1.821	0.608

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4672	1.6769	1.6305	2.6472	2.6438	3.5635	3.5287	2.8795	2.9376	2.7880	3.0085
O2	1.4672		2.5108	2.5252	2.9573	2.9521	3.9332	3.8763	2.6126	3.3609	2.5134	3.4239
O3	1.6769	2.5108		2.3937	1.4652	2.8638	2.0555	3.8605	2.1221	2.1362	3.1849	2.5705
O4	1.6305	2.5252	2.3937		3.7673	1.4757	4.4172	2.0617	4.0596	4.2844	2.1188	2.1133
C5	2.6472	2.9573	1.4652	3.7673		4.1094	1.0899	5.1667	1.0931	1.0975	4.1641	3.7339
C6	2.6438	2.9521	2.8638	1.4757	4.1094		4.5597	1.0887	4.1980	4.9101	1.0931	1.0905
H7	3.5635	3.9332	2.0555	4.4172	1.0899	4.5597		5.5728	1.7845	1.7779	4.7067	3.9374
H8	3.5287	3.8763	3.8605	2.0617	5.1667	1.0887	5.5728		5.2866	5.9409	1.7897	1.7927
H9	2.8795	2.6126	2.1221	4.0596	1.0931	4.1980	1.7845	5.2866		1.7812	3.9647	3.9287
H10	2.9376	3.3609	2.1362	4.2844	1.0975	4.9101	1.7779	5.9409	1.7812		4.9954	4.6476
H11	2.7880	2.5134	3.1849	2.1188	4.1641	1.0931	4.7067	1.7897	3.9647	4.9954		1.7848
H12	3.0085	3.4239	2.5705	2.1133	3.7339	1.0905	3.9374	1.7927	3.9287	4.6476	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.639	S1	O4	C6	116.580
O2	S1	O3	105.792	O2	S1	O4	109.098
O3	S1	O4	92.717	O3	C5	H7	106.185
O3	C5	H9	111.259	O3	C5	H10	112.138
O4	C6	H8	106.031	O4	C6	H11	110.245
O4	C6	H12	109.963	H7	C5	H9	109.662
H7	C5	H10	108.732	H8	C6	H11	110.218
H8	C6	H12	110.694	H9	C5	H10	108.796
H11	C6	H12	109.639

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

using model chemistry: wB97X-D/3-21G*

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	1.073
2	O	-0.539
3	O	-0.547
4	O	-0.547
5	C	-0.432
6	C	-0.432
7	H	0.221
8	H	0.249
9	H	0.241
10	H	0.249
11	H	0.241
12	H	0.221

	x	y	z	Total
	0.000	-2.645	0.738	2.746
CHELPG
AIM
ESP

	x	y	z
x	7.331	0.000	0.000
y	0.000	6.345	0.087
z	0.000	0.087	5.222

<r²>	181.105
(<r²>)^1/2	13.458

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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