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	hartrees
Energy at 0K	-314.078169
Energy at 298.15K	-314.085344
HF Energy	-313.434308
Nuclear repulsion energy	222.003547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3077	4.91
2	A	3193	3075	23.30
3	A	3146	3030	45.13
4	A	3144	3028	11.13
5	A	3033	2921	51.45
6	A	3031	2919	10.67
7	A	1540	1484	1.80
8	A	1533	1477	20.44
9	A	1522	1465	17.78
10	A	1513	1457	5.98
11	A	1474	1420	6.64
12	A	1466	1412	0.91
13	A	1161	1119	0.53
14	A	1160	1117	0.09
15	A	1137	1095	0.22
16	A	1135	1093	0.60
17	A	1039	1001	142.40
18	A	921	887	120.98
19	A	912	878	73.14
20	A	550	530	87.22
21	A	517	498	195.19
22	A	486	468	45.53
23	A	400	385	10.29
24	A	266	256	11.30
25	A	246	237	18.27
26	A	236	227	19.44
27	A	137	132	2.15
28	A	91	88	3.47
29	A	76	73	1.96
30	A	44	42	2.00

Atom	x (Å)	y (Å)	z (Å)
S1	-0.002	0.953	-0.723
O2	0.003	1.535	0.761
O3	-1.402	-0.212	-0.795
O4	1.394	-0.221	-0.799
C5	-1.875	-0.766	0.517
C6	1.881	-0.761	0.514
H7	-2.922	-1.036	0.324
H8	2.932	-1.010	0.320
H9	-1.281	-1.656	0.780
H10	-1.804	-0.005	1.313
H11	1.795	0.001	1.307
H12	1.305	-1.662	0.779

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.5948	1.8232	1.8248	2.8294	2.8310	3.6845	3.6812	3.2711	2.8826	2.8741	3.2863
O2	1.5948		2.7297	2.7301	2.9807	2.9775	3.9182	3.9061	3.4397	2.4370	2.4223	3.4523
O3	1.8232	2.7297		2.7960	1.5014	3.5773	2.0587	4.5466	2.1402	2.1560	3.8331	3.4506
O4	1.8248	2.7301	2.7960		3.5663	1.5013	4.5328	2.0600	3.4213	3.8382	2.1561	2.1391
C5	2.8294	2.9807	1.5014	3.5663		3.7565	1.0975	4.8181	1.1018	1.1036	3.8323	3.3139
C6	2.8310	2.9775	3.5773	1.5013	3.7565		4.8143	1.0975	3.2966	3.8459	1.1038	1.1017
H7	3.6845	3.9182	2.0587	4.5328	1.0975	4.8143		5.8541	1.8126	1.8140	4.9285	4.2964
H8	3.6812	3.9061	4.5466	2.0600	4.8181	1.0975	5.8541		4.2870	4.9427	1.8138	1.8127
H9	3.2711	3.4397	2.1402	3.4213	1.1018	3.2966	1.8126	4.2870		1.8124	3.5332	2.5851
H10	2.8826	2.4370	2.1560	3.8382	1.1036	3.8459	1.8140	4.9427	1.8124		3.5992	3.5629
H11	2.8741	2.4223	3.8331	2.1561	3.8323	1.1038	4.9285	1.8138	3.5332	3.5992		1.8124
H12	3.2863	3.4523	3.4506	2.1391	3.3139	1.1017	4.2964	1.8127	2.5851	3.5629	1.8124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	116.315	S1	O4	C6	116.335
O2	S1	O3	105.803	O2	S1	O4	105.752
O3	S1	O4	100.074	O3	C5	H7	103.684
O3	C5	H9	109.642	O3	C5	H10	110.787
O4	C6	H8	103.784	O4	C6	H11	110.789
O4	C6	H12	109.572	H7	C5	H9	111.007
H7	C5	H10	110.997	H8	C6	H11	110.963
H8	C6	H12	111.027	H9	C5	H10	110.534
H11	C6	H12	110.521

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

using model chemistry: MP2/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C2H6O3S (Sulfurous acid, dimethyl ester)

using model chemistry: MP2/LANL2DZ

States and conformations

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