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	hartrees
Energy at 0K	-703.622559
Energy at 298.15K	-703.630503
Nuclear repulsion energy	351.024820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3024	3.18
2	A	3144	3023	10.24
3	A	3124	3004	15.46
4	A	3122	3002	23.11
5	A	3043	2927	60.52
6	A	3040	2924	12.74
7	A	1502	1444	3.12
8	A	1496	1438	9.33
9	A	1493	1435	15.98
10	A	1485	1428	3.71
11	A	1454	1398	2.77
12	A	1445	1389	0.20
13	A	1212	1165	129.31
14	A	1182	1137	0.88
15	A	1181	1136	0.43
16	A	1164	1120	0.49
17	A	1163	1119	2.28
18	A	1035	995	189.76
19	A	1003	965	155.61
20	A	694	667	84.63
21	A	673	647	261.02
22	A	606	583	11.26
23	A	481	463	0.25
24	A	353	340	8.06
25	A	282	271	12.76
26	A	276	265	11.69
27	A	157	151	0.61
28	A	118	113	0.07
29	A	98	95	2.94
30	A	45	43	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	-0.001	-0.851	-0.316
O2	0.001	-1.040	1.136
O3	1.270	0.121	-0.681
O4	-1.273	0.119	-0.679
C5	1.771	1.034	0.301
C6	-1.769	1.036	0.302
H7	2.837	1.135	0.109
H8	-2.835	1.141	0.111
H9	1.286	2.006	0.194
H10	1.612	0.644	1.307
H11	-1.610	0.648	1.308
H12	-1.280	2.006	0.192

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4641	1.6409	1.6407	2.6593	2.6588	3.4895	3.4904	3.1745	2.7324	2.7336	3.1713
O2	1.4641		2.5024	2.5024	2.8516	2.8528	3.7188	3.7215	3.4376	2.3366	2.3395	3.4366
O3	1.6409	2.5024		2.5430	1.4320	3.3225	2.0271	4.3033	2.0785	2.0839	3.5398	3.2895
O4	1.6407	2.5024	2.5430		3.3265	1.4320	4.3069	2.0269	3.2977	3.5416	2.0839	2.0786
C5	2.6593	2.8516	1.4320	3.3265		3.5398	1.0883	4.6112	1.0913	1.0899	3.5489	3.2044
C6	2.6588	2.8528	3.3225	1.4320	3.5398		4.6113	1.0883	3.2072	3.5485	1.0899	1.0913
H7	3.4895	3.7188	2.0271	4.3069	1.0883	4.6113		5.6724	1.7810	1.7824	4.6320	4.2099
H8	3.4904	3.7215	4.3033	2.0269	4.6112	1.0883	5.6724		4.2121	4.6316	1.7823	1.7809
H9	3.1745	3.4376	2.0785	3.2977	1.0913	3.2072	1.7810	4.2121		1.7884	3.3875	2.5669
H10	2.7324	2.3366	2.0839	3.5416	1.0899	3.5485	1.7824	4.6316	1.7884		3.2220	3.3857
H11	2.7336	2.3395	3.5398	2.0839	3.5489	1.0899	4.6320	1.7823	3.3875	3.2220		1.7884
H12	3.1713	3.4366	3.2895	2.0786	3.2044	1.0913	4.2099	1.7809	2.5669	3.3857	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	119.705	S1	O4	C6	119.684
O2	S1	O3	107.264	O2	S1	O4	107.274
O3	S1	O4	101.600	O3	C5	H7	106.288
O3	C5	H9	110.189	O3	C5	H10	110.715
O4	C6	H8	106.277	O4	C6	H11	110.718
O4	C6	H12	110.201	H7	C5	H9	109.598
H7	C5	H10	109.826	H8	C6	H11	109.823
H8	C6	H12	109.594	H9	C5	H10	110.150
H11	C6	H12	110.153

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

using model chemistry: B3PW91/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	0.721
2	O	-0.473
3	O	-0.319
4	O	-0.318
5	C	-0.090
6	C	-0.090
7	H	0.109
8	H	0.109
9	H	0.079
10	H	0.096
11	H	0.096
12	H	0.079

	x	y	z	Total
	0.003	2.346	0.290	2.364
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	182.735
(<r²>)^1/2	13.518

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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