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	hartrees
Energy at 0K	-699.947871
Energy at 298.15K	-699.955907
Nuclear repulsion energy	347.523865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3050	2.42
2	A	3177	3048	15.95
3	A	3147	3019	17.49
4	A	3145	3018	13.85
5	A	3067	2942	42.71
6	A	3063	2939	8.18
7	A	1573	1509	0.17
8	A	1562	1498	20.92
9	A	1556	1493	20.92
10	A	1545	1482	2.38
11	A	1473	1413	9.01
12	A	1461	1401	0.21
13	A	1194	1146	98.62
14	A	1163	1116	1.15
15	A	1161	1114	0.75
16	A	1141	1094	0.58
17	A	1139	1093	4.27
18	A	980	940	150.97
19	A	951	912	149.44
20	A	704	676	81.07
21	A	695	667	221.43
22	A	592	568	9.49
23	A	479	460	0.38
24	A	340	326	14.23
25	A	292	280	20.19
26	A	286	275	13.66
27	A	168	161	0.19
28	A	133	127	0.24
29	A	115	110	3.87
30	A	79	75	1.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.881	-0.280
O2	0.000	-0.955	1.198
O3	1.286	0.069	-0.709
O4	-1.286	0.068	-0.709
C5	1.767	1.069	0.272
C6	-1.767	1.069	0.272
H7	2.847	1.133	0.130
H8	-2.846	1.134	0.130
H9	1.303	2.040	0.073
H10	1.530	0.733	1.286
H11	-1.530	0.733	1.286
H12	-1.302	2.040	0.073

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4802	1.6552	1.6551	2.6896	2.6896	3.5114	3.5116	3.2180	2.7203	2.7206	3.2177
O2	1.4802		2.5172	2.5172	2.8418	2.8420	3.6880	3.6885	3.4539	2.2796	2.2802	3.4537
O3	1.6552	2.5172		2.5718	1.4818	3.3593	2.0672	4.3489	2.1205	2.1163	3.5144	3.3458
O4	1.6551	2.5172	2.5718		3.3596	1.4818	4.3492	2.0671	3.3466	3.5142	2.1163	2.1205
C5	2.6896	2.8418	1.4818	3.3596		3.5345	1.0905	4.6164	1.0942	1.0936	3.4663	3.2256
C6	2.6896	2.8420	3.3593	1.4818	3.5345		4.6164	1.0905	3.2260	3.4660	1.0936	1.0942
H7	3.5114	3.6880	2.0672	4.3492	1.0905	4.6164		5.6930	1.7911	1.7966	4.5446	4.2472
H8	3.5116	3.6885	4.3489	2.0671	4.6164	1.0905	5.6930		4.2475	4.5444	1.7966	1.7911
H9	3.2180	3.4539	2.1205	3.3466	1.0942	3.2260	1.7911	4.2475		1.7972	3.3475	2.6053
H10	2.7203	2.2796	2.1163	3.5142	1.0936	3.4660	1.7966	4.5444	1.7972		3.0607	3.3470
H11	2.7206	2.2802	3.5144	2.1163	3.4663	1.0936	4.5446	1.7966	3.3475	3.0607		1.7972
H12	3.2177	3.4537	3.3458	2.1205	3.2256	1.0942	4.2472	1.7911	2.6053	3.3470	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	117.944	S1	O4	C6	117.948
O2	S1	O3	106.671	O2	S1	O4	106.674
O3	S1	O4	101.956	O3	C5	H7	105.952
O3	C5	H9	109.896	O3	C5	H10	109.597
O4	C6	H8	105.947	O4	C6	H11	109.598
O4	C6	H12	109.895	H7	C5	H9	110.140
H7	C5	H10	110.690	H8	C6	H11	110.692
H8	C6	H12	110.144	H9	C5	H10	110.468
H11	C6	H12	110.466

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

using model chemistry: B3PW91/3-21G*

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	1.039
2	O	-0.523
3	O	-0.527
4	O	-0.527
5	C	-0.442
6	C	-0.442
7	H	0.247
8	H	0.247
9	H	0.223
10	H	0.241
11	H	0.241
12	H	0.223

	x	y	z	Total
	-0.000	2.468	0.786	2.591
CHELPG
AIM
ESP

<r²>	184.482
(<r²>)^1/2	13.582

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

using model chemistry: B3PW91/3-21G*

States and conformations

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