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	hartrees
Energy at 0K	-703.706604
Energy at 298.15K	-703.714154
Nuclear repulsion energy	342.515265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3042	5.40
2	A	3051	3042	12.70
3	A	3029	3020	20.26
4	A	3027	3018	25.19
5	A	2960	2951	64.96
6	A	2957	2948	11.75
7	A	1470	1466	1.12
8	A	1463	1458	11.95
9	A	1460	1455	8.68
10	A	1450	1446	5.15
11	A	1415	1411	3.28
12	A	1407	1402	0.41
13	A	1143	1140	9.97
14	A	1140	1137	0.23
15	A	1128	1124	40.79
16	A	1124	1121	0.49
17	A	1118	1115	59.16
18	A	929	926	144.17
19	A	904	901	113.43
20	A	616	614	59.26
21	A	569	567	257.31
22	A	538	537	27.27
23	A	444	443	3.60
24	A	304	303	5.51
25	A	262	261	9.73
26	A	252	252	9.52
27	A	141	141	0.24
28	A	109	109	0.22
29	A	99	98	3.10
30	A	48	48	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.860	-0.325
O2	0.000	-1.070	1.147
O3	1.320	0.142	-0.702
O4	-1.321	0.141	-0.701
C5	1.836	1.041	0.322
C6	-1.836	1.041	0.323
H7	2.905	1.148	0.115
H8	-2.904	1.149	0.116
H9	1.343	2.018	0.250
H10	1.691	0.616	1.322
H11	-1.690	0.618	1.322
H12	-1.341	2.018	0.249

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4874	1.6991	1.6990	2.7208	2.7207	3.5584	3.5586	3.2267	2.7837	2.7840	3.2259
O2	1.4874		2.5745	2.5745	2.9166	2.9171	3.7976	3.7983	3.4844	2.3941	2.3951	3.4845
O3	1.6991	2.5745		2.6412	1.4572	3.4376	2.0471	4.4190	2.1037	2.1109	3.6580	3.3919
O4	1.6990	2.5745	2.6412		3.4388	1.4572	4.4201	2.0470	3.3944	3.6588	2.1109	2.1038
C5	2.7208	2.9166	1.4572	3.4388		3.6718	1.0938	4.7461	1.0970	1.0953	3.6891	3.3249
C6	2.7207	2.9171	3.4376	1.4572	3.6718		4.7461	1.0938	3.3254	3.6895	1.0953	1.0970
H7	3.5584	3.7976	2.0471	4.4201	1.0938	4.7461		5.8089	1.7931	1.7925	4.7798	4.3360
H8	3.5586	3.7983	4.4190	2.0470	4.7461	1.0938	5.8089		4.3366	4.7801	1.7925	1.7930
H9	3.2267	3.4844	2.1037	3.3944	1.0970	3.3254	1.7931	4.3366		1.7980	3.5075	2.6835
H10	2.7837	2.3941	2.1109	3.6588	1.0953	3.6895	1.7925	4.7801	1.7980		3.3802	3.5078
H11	2.7840	2.3951	3.6580	2.1109	3.6891	1.0953	4.7798	1.7925	3.5075	3.3802		1.7980
H12	3.2259	3.4845	3.3919	2.1038	3.3249	1.0970	4.3360	1.7930	2.6835	3.5078	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	118.887	S1	O4	C6	118.886
O2	S1	O3	107.608	O2	S1	O4	107.613
O3	S1	O4	102.017	O3	C5	H7	105.853
O3	C5	H9	110.106	O3	C5	H10	110.789
O4	C6	H8	105.850	O4	C6	H11	110.788
O4	C6	H12	110.107	H7	C5	H9	109.865
H7	C5	H10	109.941	H8	C6	H11	109.942
H8	C6	H12	109.864	H9	C5	H10	110.200
H11	C6	H12	110.204

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

using model chemistry: BLYP/cc-pVTZ

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	0.725
2	O	-0.446
3	O	-0.333
4	O	-0.333
5	C	-0.086
6	C	-0.086
7	H	0.108
8	H	0.108
9	H	0.081
10	H	0.091
11	H	0.091
12	H	0.081

	x	y	z	Total
	0.000	2.060	0.429	2.104
CHELPG
AIM
ESP

<r²>	191.764
(<r²>)^1/2	13.848

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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