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	hartrees
Energy at 0K	-703.639080
Energy at 298.15K	-703.646908
Nuclear repulsion energy	344.725019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3044	3.15
2	A	3137	3043	13.25
3	A	3111	3018	19.02
4	A	3109	3016	25.95
5	A	3027	2936	62.29
6	A	3023	2932	12.36
7	A	1479	1435	1.15
8	A	1471	1427	14.26
9	A	1469	1425	7.79
10	A	1457	1413	6.59
11	A	1432	1389	4.06
12	A	1422	1379	0.12
13	A	1170	1135	21.33
14	A	1166	1131	0.09
15	A	1155	1120	64.20
16	A	1148	1113	0.16
17	A	1145	1111	33.12
18	A	1016	986	170.16
19	A	991	961	128.06
20	A	654	635	88.00
21	A	629	610	253.44
22	A	577	560	11.46
23	A	462	448	0.03
24	A	320	310	9.58
25	A	281	272	11.82
26	A	275	266	11.22
27	A	163	158	0.32
28	A	122	118	0.25
29	A	105	102	3.21
30	A	47	46	0.71

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	-0.862	-0.328
O2	0.001	-1.054	1.153
O3	1.306	0.148	-0.703
O4	-1.308	0.147	-0.702
C5	1.801	1.028	0.320
C6	-1.800	1.029	0.321
H7	2.878	1.144	0.131
H8	-2.876	1.148	0.132
H9	1.306	2.012	0.256
H10	1.643	0.594	1.320
H11	-1.641	0.596	1.321
H12	-1.303	2.012	0.254

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4934	1.6930	1.6933	2.6901	2.6898	3.5377	3.5383	3.2098	2.7447	2.7453	3.2082
O2	1.4934		2.5678	2.5680	2.8756	2.8761	3.7620	3.7634	3.4505	2.3322	2.3336	3.4500
O3	1.6930	2.5678		2.6136	1.4380	3.3867	2.0391	4.3801	2.0959	2.0989	3.6032	3.3459
O4	1.6933	2.5680	2.6136		3.3892	1.4377	4.3824	2.0388	3.3506	3.6045	2.0988	2.0959
C5	2.6901	2.8756	1.4380	3.3892		3.6007	1.0993	4.6824	1.1030	1.1011	3.6106	3.2565
C6	2.6898	2.8761	3.3867	1.4377	3.6007		4.6825	1.0993	3.2579	3.6105	1.1011	1.1030
H7	3.5377	3.7620	2.0391	4.3824	1.0993	4.6825		5.7537	1.7996	1.8006	4.7050	4.2711
H8	3.5383	3.7634	4.3801	2.0388	4.6824	1.0993	5.7537		4.2722	4.7048	1.8004	1.7993
H9	3.2098	3.4505	2.0959	3.3506	1.1030	3.2579	1.7996	4.2722		1.8043	3.4386	2.6086
H10	2.7447	2.3322	2.0989	3.6045	1.1011	3.6105	1.8006	4.7048	1.8043		3.2838	3.4378
H11	2.7453	2.3336	3.6032	2.0988	3.6106	1.1011	4.7050	1.8004	3.4386	3.2838		1.8043
H12	3.2082	3.4500	3.3459	2.0959	3.2565	1.1030	4.2711	1.7993	2.6086	3.4378	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	118.225	S1	O4	C6	118.203
O2	S1	O3	107.225	O2	S1	O4	107.222
O3	S1	O4	101.040	O3	C5	H7	106.194
O3	C5	H9	110.449	O3	C5	H10	110.812
O4	C6	H8	106.193	O4	C6	H11	110.822
O4	C6	H12	110.470	H7	C5	H9	109.597
H7	C5	H10	109.832	H8	C6	H11	109.819
H8	C6	H12	109.580	H9	C5	H10	109.889
H11	C6	H12	109.888

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

using model chemistry: B3LYP/cc-pVDZ

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	0.866
2	O	-0.467
3	O	-0.423
4	O	-0.423
5	C	0.092
6	C	0.092
7	H	0.049
8	H	0.049
9	H	0.034
10	H	0.048
11	H	0.048
12	H	0.034

	x	y	z	Total
	0.004	1.832	0.353	1.866
CHELPG
AIM
ESP

	x	y	z
x	8.810	-0.001	0.000
y	-0.001	7.145	-0.101
z	0.000	-0.101	6.144

<r²>	187.987
(<r²>)^1/2	13.711

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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