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	hartrees
Energy at 0K	-703.343711
Energy at 298.15K	-703.351742
HF Energy	-703.343711
Nuclear repulsion energy	352.511488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3035	2.54
2	A	3157	3034	11.23
3	A	3135	3013	14.65
4	A	3133	3011	22.47
5	A	3054	2935	59.70
6	A	3050	2932	10.48
7	A	1505	1446	3.60
8	A	1499	1440	9.70
9	A	1495	1436	17.26
10	A	1487	1429	3.25
11	A	1457	1401	2.99
12	A	1448	1392	0.45
13	A	1223	1175	132.58
14	A	1188	1142	0.56
15	A	1187	1141	0.59
16	A	1169	1124	0.49
17	A	1168	1122	1.97
18	A	1050	1009	196.52
19	A	1017	978	153.91
20	A	708	680	86.12
21	A	690	663	256.63
22	A	617	593	10.27
23	A	486	468	0.66
24	A	363	349	8.57
25	A	289	278	13.06
26	A	285	274	12.24
27	A	171	164	0.69
28	A	121	117	0.04
29	A	100	97	2.85
30	A	40	38	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	0.048	0.101
O2	0.016	1.627	-0.019
O3	1.469	-0.899	-0.004
O4	-1.498	-0.900	-0.011
C5	2.635	-0.038	-0.072
C6	-2.658	-0.025	-0.074
H7	3.477	-0.712	-0.133
H8	-3.477	-0.689	-0.136
H9	2.582	0.588	-0.953
H10	2.694	0.572	0.820
H11	-2.661	0.600	0.814
H12	-2.552	0.632	-0.884

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.5840	1.7416	1.7854	2.6314	2.6761	3.5561	3.5732	2.8310	2.8264	2.8197	2.8075
O2	1.5840		2.9143	2.9460	3.1041	3.1436	4.1789	4.1929	2.9217	2.9979	2.9854	2.8866
O3	1.7416	2.9143		2.9669	1.4513	4.2196	2.0210	4.9527	2.0861	2.0841	4.4688	4.3918
O4	1.7854	2.9460	2.9669		4.2225	1.4552	4.9800	1.9947	4.4439	4.5198	2.0698	2.0547
C5	2.6314	3.1041	1.4513	4.2225		5.2936	1.0801	6.1476	1.0820	1.0825	5.4073	5.2930
C6	2.6761	3.1436	4.2196	1.4552	5.2936		6.1741	1.0564	5.3488	5.4589	1.0855	1.0484
H7	3.5561	4.1789	2.0210	4.9800	1.0801	6.1741		6.9546	1.7784	1.7809	6.3475	6.2225
H8	3.5732	4.1929	4.9527	1.9947	6.1476	1.0564	6.9546		6.2463	6.3708	1.7974	1.7781
H9	2.8310	2.9217	2.0861	4.4439	1.0820	5.3488	1.7784	6.2463		1.7767	5.5325	5.1347
H10	2.8264	2.9979	2.0841	4.5198	1.0825	5.4589	1.7809	6.3708	1.7767		5.3545	5.5160
H11	2.8197	2.9854	4.4688	2.0698	5.4073	1.0855	6.3475	1.7974	5.5325	5.3545		1.7019
H12	2.8075	2.8866	4.3918	2.0547	5.2930	1.0484	6.2225	1.7781	5.1347	5.5160	1.7019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	110.670	S1	O4	C6	110.925
O2	S1	O3	122.332	O2	S1	O4	121.818
O3	S1	O4	114.522	O3	C5	H7	104.999
O3	C5	H9	110.010	O3	C5	H10	109.817
O4	C6	H8	104.029	O4	C6	H11	108.222
O4	C6	H12	109.233	H7	C5	H9	110.680
H7	C5	H10	110.873	H8	C6	H11	114.090
H8	C6	H12	115.288	H9	C5	H10	110.337
H11	C6	H12	105.779

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

using model chemistry: HSEh1PBE/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	0.715
2	O	-0.473
3	O	-0.309
4	O	-0.309
5	C	-0.114
6	C	-0.114
7	H	0.118
8	H	0.118
9	H	0.084
10	H	0.101
11	H	0.101
12	H	0.084

	x	y	z	Total
	-0.000	-2.374	-0.245	2.387
CHELPG
AIM
ESP

	x	y	z
x	9.031	0.000	0.000
y	0.000	7.861	-0.004
z	0.000	-0.004	6.848

<r²>	180.843
(<r²>)^1/2	13.448

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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