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	hartrees
Energy at 0K	-701.249513
Energy at 298.15K	-701.257886
Nuclear repulsion energy	354.333513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3012	15.35
2	A	3330	3006	20.30
3	A	3327	3003	17.77
4	A	3289	2968	30.25
5	A	3235	2920	33.37
6	A	3199	2887	51.25
7	A	1642	1482	11.82
8	A	1641	1481	5.60
9	A	1627	1469	4.63
10	A	1624	1466	5.30
11	A	1609	1453	2.62
12	A	1600	1444	0.85
13	A	1327	1198	188.62
14	A	1313	1185	14.78
15	A	1305	1178	19.11
16	A	1286	1160	3.56
17	A	1282	1157	2.30
18	A	1162	1049	175.61
19	A	1127	1017	469.78
20	A	844	762	83.83
21	A	817	737	240.13
22	A	643	581	22.70
23	A	514	464	4.90
24	A	438	395	17.82
25	A	310	280	7.15
26	A	248	224	9.54
27	A	171	154	6.63
28	A	144	130	4.18
29	A	94	84	4.85
30	A	75	68	4.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.028	0.584	-0.476
O2	-0.043	1.331	0.757
O3	-0.889	-0.761	-0.202
O4	1.363	-0.164	-0.613
C5	-2.223	-0.571	0.241
C6	1.950	-0.786	0.534
H7	-2.657	-1.557	0.310
H8	2.937	-1.087	0.220
H9	-2.237	-0.088	1.208
H10	-2.789	0.019	-0.473
H11	2.012	-0.081	1.349
H12	1.368	-1.649	0.822

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4421	1.6206	1.5855	2.5826	2.6091	3.4806	3.4740	2.8584	2.8180	2.8164	2.9359
O2	1.4421		2.4525	2.4679	2.9394	2.9162	3.9213	3.8753	2.6522	3.2826	2.5624	3.2981
O3	1.6206	2.4525		2.3658	1.4193	2.9321	2.0055	3.8625	2.0642	2.0717	3.3585	2.6319
O4	1.5855	2.4679	2.3658		3.7095	1.4300	4.3537	2.0056	4.0357	4.1584	2.0676	2.0649
C5	2.5826	2.9394	1.4193	3.7095		4.1887	1.0792	5.1860	1.0807	1.0854	4.4048	3.7939
C6	2.6091	2.9162	2.9321	1.4300	4.1887		4.6758	1.0787	4.2981	4.9104	1.0796	1.0800
H7	3.4806	3.9213	2.0055	4.3537	1.0792	4.6758		5.6141	1.7721	1.7648	5.0053	4.0579
H8	3.4740	3.8753	3.8625	2.0056	5.1860	1.0787	5.6141		5.3618	5.8725	1.7726	1.7720
H9	2.8584	2.6522	2.0642	4.0357	1.0807	4.2981	1.7721	5.3618		1.7723	4.2515	3.9476
H10	2.8180	3.2826	2.0717	4.1584	1.0854	4.9104	1.7648	5.8725	1.7723		5.1354	4.6619
H11	2.8164	2.5624	3.3585	2.0676	4.4048	1.0796	5.0053	1.7726	4.2515	5.1354		1.7752
H12	2.9359	3.2981	2.6319	2.0649	3.7939	1.0800	4.0579	1.7720	3.9476	4.6619	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.175	S1	O4	C6	119.727
O2	S1	O3	106.261	O2	S1	O4	109.110
O3	S1	O4	95.100	O3	C5	H7	105.974
O3	C5	H9	110.588	O3	C5	H10	110.911
O4	C6	H8	105.301	O4	C6	H11	110.163
O4	C6	H12	109.924	H7	C5	H9	110.263
H7	C5	H10	109.228	H8	C6	H11	110.425
H8	C6	H12	110.338	H9	C5	H10	109.809
H11	C6	H12	110.568

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

using model chemistry: HF/6-31G**

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	CHELPG
1	S	1.371	0.562
2	O	-0.734	-0.443
3	O	-0.721	-0.377
4	O	-0.680	-0.391
5	C	-0.048	0.270
6	C	-0.054	0.334
7	H	0.146	0.018
8	H	0.145	-0.000
9	H	0.153	0.021
10	H	0.120	0.014
11	H	0.157	-0.017
12	H	0.144	0.009

	x	y	z	Total
	-0.860	-1.906	0.065	2.092
CHELPG
AIM
ESP

	x	y	z
x	7.798	0.010	0.011
y	0.010	6.234	0.144
z	0.011	0.144	5.510

<r²>	188.016
(<r²>)^1/2	13.712

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

using model chemistry: HF/6-31G**

States and conformations

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