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	hartrees
Energy at 0K	-703.672725
Energy at 298.15K	-703.680817
HF Energy	-703.672725
Nuclear repulsion energy	351.758591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3042	9.56
2	A	3164	3025	9.30
3	A	3162	3022	10.61
4	A	3126	2988	20.30
5	A	3075	2940	29.63
6	A	3043	2909	47.76
7	A	1517	1450	11.29
8	A	1515	1448	8.54
9	A	1505	1439	10.49
10	A	1504	1438	5.61
11	A	1478	1413	1.39
12	A	1469	1405	0.69
13	A	1259	1204	153.83
14	A	1211	1157	4.88
15	A	1204	1151	0.54
16	A	1182	1130	1.90
17	A	1179	1127	2.08
18	A	1073	1026	140.81
19	A	1035	989	271.79
20	A	768	734	91.01
21	A	715	683	218.19
22	A	589	563	13.60
23	A	473	452	2.65
24	A	400	382	8.08
25	A	291	279	4.52
26	A	227	217	7.85
27	A	174	166	1.40
28	A	150	143	3.13
29	A	93	89	5.23
30	A	57	55	3.77

Atom	x (Å)	y (Å)	z (Å)
S1	-0.020	0.588	-0.487
O2	-0.061	1.336	0.764
O3	-0.909	-0.799	-0.230
O4	1.408	-0.168	-0.625
C5	-2.233	-0.555	0.251
C6	1.943	-0.782	0.563
H7	-2.687	-1.533	0.385
H8	2.984	-0.986	0.335
H9	-2.205	-0.025	1.201
H10	-2.816	0.016	-0.474
H11	1.872	-0.096	1.406
H12	1.410	-1.705	0.778

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4584	1.6669	1.6220	2.5971	2.6137	3.5168	3.4894	2.8286	2.8539	2.7626	2.9836
O2	1.4584		2.5030	2.5200	2.9250	2.9221	3.9078	3.8531	2.5773	3.2966	2.4900	3.3781
O3	1.6669	2.5030		2.4334	1.4294	2.9595	2.0194	3.9376	2.0806	2.0891	3.3016	2.6856
O4	1.6220	2.5200	2.4334		3.7644	1.4399	4.4327	2.0178	4.0514	4.2312	2.0842	2.0803
C5	2.5971	2.9250	1.4294	3.7644		4.1929	1.0866	5.2348	1.0887	1.0924	4.2885	3.8561
C6	2.6137	2.9221	2.9595	1.4399	4.1929		4.6933	1.0855	4.2645	4.9357	1.0883	1.0870
H7	3.5168	3.9078	2.0194	4.4327	1.0866	4.6933		5.6972	1.7814	1.7764	4.8876	4.1194
H8	3.4894	3.8531	3.9376	2.0178	5.2348	1.0855	5.6972		5.3483	5.9415	1.7819	1.7859
H9	2.8286	2.5773	2.0806	4.0514	1.0887	4.2645	1.7814	5.3483		1.7840	4.0832	4.0094
H10	2.8539	3.2966	2.0891	4.2312	1.0924	4.9357	1.7764	5.9415	1.7840		5.0526	4.7323
H11	2.7626	2.4900	3.3016	2.0842	4.2885	1.0883	4.8876	1.7819	4.0832	5.0526		1.7874
H12	2.9836	3.3781	2.6856	2.0803	3.8561	1.0870	4.1194	1.7859	4.0094	4.7323	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.799	S1	O4	C6	117.086
O2	S1	O3	106.235	O2	S1	O4	109.667
O3	S1	O4	95.429	O3	C5	H7	105.956
O3	C5	H9	110.708	O3	C5	H10	111.167
O4	C6	H8	105.205	O4	C6	H11	110.281
O4	C6	H12	110.038	H7	C5	H9	109.955
H7	C5	H10	109.221	H8	C6	H11	110.115
H8	C6	H12	110.578	H9	C5	H10	109.760
H11	C6	H12	110.504

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

using model chemistry: wB97X-D/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	0.717
2	O	-0.471
3	O	-0.334
4	O	-0.308
5	C	-0.049
6	C	-0.067
7	H	0.092
8	H	0.094
9	H	0.085
10	H	0.065
11	H	0.089
12	H	0.086

	x	y	z	Total
	-0.662	-1.746	0.106	1.871
CHELPG
AIM
ESP

	x	y	z
x	9.527	-0.069	0.058
y	-0.069	7.507	0.033
z	0.058	0.033	6.737

<r²>	189.137
(<r²>)^1/2	13.753

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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