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	hartrees
Energy at 0K	-698.172756
Energy at 298.15K	-698.180706
HF Energy	-697.531546
Nuclear repulsion energy	334.660812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3051	4.81
2	A	3195	3050	27.84
3	A	3149	3005	26.20
4	A	3148	3004	3.17
5	A	3074	2934	32.82
6	A	3071	2931	8.77
7	A	1624	1550	1.22
8	A	1614	1540	12.34
9	A	1599	1526	13.88
10	A	1590	1517	2.83
11	A	1511	1443	9.46
12	A	1500	1431	4.78
13	A	1194	1140	3.74
14	A	1192	1138	2.40
15	A	1161	1109	0.22
16	A	1161	1108	0.53
17	A	1102	1052	79.78
18	A	951	908	97.56
19	A	938	895	77.40
20	A	592	565	89.36
21	A	575	549	171.34
22	A	529	505	13.85
23	A	435	415	1.34
24	A	304	290	22.90
25	A	302	289	16.76
26	A	277	265	14.37
27	A	207	198	1.70
28	A	180	172	2.44
29	A	117	112	3.47
30	A	80	76	1.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	-0.927	-0.302
O2	0.000	-0.965	1.271
O3	1.368	0.114	-0.766
O4	-1.368	0.114	-0.765
C5	1.774	1.078	0.301
C6	-1.774	1.078	0.301
H7	1.337	2.061	0.105
H8	-1.337	2.061	0.105
H9	1.446	0.707	1.279
H10	2.862	1.130	0.262
H11	-2.862	1.130	0.263
H12	-1.445	0.708	1.279

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.5738	1.7804	1.7805	2.7447	2.7448	3.2992	3.2993	2.6948	3.5696	3.5696	2.6949
O2	1.5738		2.6803	2.6804	2.8747	2.8748	3.5083	3.5085	2.2107	3.6876	3.6877	2.2108
O3	1.7804	2.6803		2.7355	1.4943	3.4551	2.1331	3.4444	2.1304	2.0789	4.4698	3.5279
O4	1.7805	2.6804	2.7355		3.4554	1.4942	3.4445	2.1331	3.5283	4.4700	2.0787	2.1304
C5	2.7447	2.8747	1.4943	3.4554		3.5481	1.0938	3.2686	1.0961	1.0900	4.6367	3.3850
C6	2.7448	2.8748	3.4551	1.4942	3.5481		3.2685	1.0938	3.3854	4.6367	1.0900	1.0962
H7	3.2992	3.5083	2.1331	3.4445	1.0938	3.2685		2.6738	1.7958	1.7943	4.3040	3.3095
H8	3.2993	3.5085	3.4444	2.1331	3.2686	1.0938	2.6738		3.3101	4.3041	1.7942	1.7956
H9	2.6948	2.2107	2.1304	3.5283	1.0961	3.3854	1.7958	3.3101		1.7940	4.4464	2.8912
H10	3.5696	3.6876	2.0789	4.4700	1.0900	4.6367	1.7943	4.3041	1.7940		5.7243	4.4461
H11	3.5696	3.6877	4.4698	2.0787	4.6367	1.0900	4.3040	1.7942	4.4464	5.7243		1.7942
H12	2.6949	2.2108	3.5279	2.1304	3.3850	1.0962	3.3095	1.7956	2.8912	4.4461	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.609	S1	O4	C6	113.608
O2	S1	O3	105.920	O2	S1	O4	105.920
O3	S1	O4	100.387	O3	C5	H7	110.053
O3	C5	H9	109.696	O3	C5	H10	106.048
O4	C6	H8	110.059	O4	C6	H11	106.043
O4	C6	H12	109.698	H7	C5	H9	110.171
H7	C5	H10	110.497	H8	C6	H11	110.495
H8	C6	H12	110.161	H9	C5	H10	110.296
H11	C6	H12	110.307

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

using model chemistry: MP2/3-21G

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	ESP
1	S	1.228	0.622
2	O	-0.621	-0.368
3	O	-0.555	-0.390
4	O	-0.555	-0.395
5	C	-0.357	0.141
6	C	-0.357	0.156
7	H	0.189	0.032
8	H	0.189	0.033
9	H	0.206	0.036
10	H	0.214	0.053
11	H	0.214	0.049
12	H	0.206	0.031

	x	y	z	Total
	0.001	1.473	0.762	1.659
CHELPG
AIM
ESP	-0.010	1.468	0.746	1.647

	x	y	z
x	8.154	-0.000	0.000
y	-0.000	6.542	-0.267
z	0.000	-0.267	5.698

<r²>	194.326
(<r²>)^1/2	13.940

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

using model chemistry: MP2/3-21G

States and conformations

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