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	hartrees
Energy at 0K	-703.519693
Energy at 298.15K	-703.527800
HF Energy	-703.519693
Nuclear repulsion energy	349.120304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3048	8.38
2	A	3188	3037	8.28
3	A	3182	3031	10.22
4	A	3146	2997	20.91
5	A	3084	2938	30.84
6	A	3054	2910	53.16
7	A	1522	1450	12.65
8	A	1515	1443	12.87
9	A	1508	1437	6.76
10	A	1507	1435	11.99
11	A	1485	1415	0.70
12	A	1481	1411	0.81
13	A	1231	1172	171.57
14	A	1208	1151	2.83
15	A	1203	1146	7.48
16	A	1184	1128	3.03
17	A	1184	1127	1.27
18	A	1074	1023	141.83
19	A	1039	990	259.91
20	A	750	714	106.59
21	A	693	660	224.86
22	A	579	552	17.63
23	A	465	443	3.17
24	A	387	368	9.50
25	A	295	281	6.58
26	A	240	229	7.16
27	A	192	183	2.89
28	A	158	150	4.01
29	A	88	83	5.92
30	A	64	61	4.38

Atom	x (Å)	y (Å)	z (Å)
S1	-0.019	0.592	-0.488
O2	-0.068	1.360	0.762
O3	-0.914	-0.803	-0.222
O4	1.418	-0.173	-0.623
C5	-2.248	-0.568	0.248
C6	1.959	-0.790	0.564
H7	-2.690	-1.555	0.380
H8	2.996	-1.011	0.317
H9	-2.234	-0.034	1.202
H10	-2.832	-0.004	-0.488
H11	1.911	-0.098	1.408
H12	1.411	-1.707	0.786

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4684	1.6791	1.6336	2.6181	2.6330	3.5355	3.5089	2.8550	2.8757	2.7929	2.9930
O2	1.4684		2.5228	2.5451	2.9547	2.9620	3.9393	3.9001	2.6124	3.3263	2.5423	3.4055
O3	1.6791	2.5228		2.4488	1.4333	2.9789	2.0204	3.9530	2.0877	2.0948	3.3374	2.6909
O4	1.6336	2.5451	2.4488		3.7882	1.4435	4.4489	2.0194	4.0841	4.2557	2.0913	2.0833
C5	2.6181	2.9547	1.4333	3.7882		4.2243	1.0899	5.2631	1.0926	1.0961	4.3432	3.8696
C6	2.6330	2.9620	2.9789	1.4435	4.2243		4.7152	1.0889	4.3075	4.9681	1.0922	1.0909
H7	3.5355	3.9393	2.0204	4.4489	1.0899	4.7152		5.7129	1.7878	1.7829	4.9350	4.1242
H8	3.5089	3.9001	3.9530	2.0194	5.2631	1.0889	5.7129		5.3932	5.9695	1.7885	1.7939
H9	2.8550	2.6124	2.0877	4.0841	1.0926	4.3075	1.7878	5.3932		1.7927	4.1506	4.0317
H10	2.8757	3.3263	2.0948	4.2557	1.0961	4.9681	1.7829	5.9695	1.7927		5.1095	4.7466
H11	2.7929	2.5423	3.3374	2.0913	4.3432	1.0922	4.9350	1.7885	4.1506	5.1095		1.7960
H12	2.9930	3.4055	2.6909	2.0833	3.8696	1.0909	4.1242	1.7939	4.0317	4.7466	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	114.294	S1	O4	C6	117.541
O2	S1	O3	106.358	O2	S1	O4	110.152
O3	S1	O4	95.318	O3	C5	H7	105.594
O3	C5	H9	110.760	O3	C5	H10	111.121
O4	C6	H8	104.902	O4	C6	H11	110.360
O4	C6	H12	109.794	H7	C5	H9	109.998
H7	C5	H10	109.293	H8	C6	H11	110.168
H8	C6	H12	110.766	H9	C5	H10	109.983
H11	C6	H12	110.707

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

using model chemistry: wB97X-D/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	1.113
2	O	-0.656
3	O	-0.518
4	O	-0.439
5	C	-0.271
6	C	-0.283
7	H	0.172
8	H	0.174
9	H	0.185
10	H	0.155
11	H	0.187
12	H	0.180

	x	y	z	Total
	-0.780	-1.683	0.196	1.865
CHELPG
AIM
ESP

	x	y	z
x	9.494	-0.052	0.035
y	-0.052	7.813	0.211
z	0.035	0.211	6.979

<r²>	191.434
(<r²>)^1/2	13.836

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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