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	hartrees
Energy at 0K	-552.856333
Energy at 298.15K	-552.863240
HF Energy	-552.655724
Nuclear repulsion energy	182.421759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3202	3037	4.01	104.13	0.70	0.83
2	A'	3193	3028	11.95	100.50	0.75	0.86
3	A'	3091	2932	6.92	196.91	0.00	0.01
4	A'	1527	1448	21.00	2.84	0.74	0.85
5	A'	1503	1426	3.09	25.87	0.72	0.84
6	A'	1397	1325	7.70	0.60	0.70	0.82
7	A'	1112	1055	107.16	6.86	0.39	0.56
8	A'	1058	1003	21.78	6.91	0.61	0.76
9	A'	988	937	14.38	9.22	0.71	0.83
10	A'	662	628	10.11	27.82	0.11	0.20
11	A'	367	348	7.93	1.47	0.27	0.43
12	A'	291	276	0.72	1.60	0.73	0.84
13	A'	235	223	0.54	0.07	0.52	0.68
14	A"	3201	3036	2.64	38.10	0.75	0.86
15	A"	3189	3025	0.02	7.36	0.75	0.86
16	A"	3089	2930	4.04	0.18	0.75	0.86
17	A"	1508	1430	0.59	31.92	0.75	0.86
18	A"	1490	1413	9.69	4.06	0.75	0.86
19	A"	1374	1303	1.37	1.26	0.75	0.86
20	A"	963	913	5.84	6.27	0.75	0.86
21	A"	924	876	2.08	0.87	0.75	0.86
22	A"	693	657	20.52	16.14	0.75	0.86
23	A"	299	284	7.56	3.52	0.75	0.86
24	A"	182	172	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.428	0.000
O2	-1.094	1.104	0.000
C3	0.258	-0.796	1.352
C4	0.258	-0.796	-1.352
H5	1.173	-1.392	1.319
H6	1.173	-1.392	-1.319
H7	0.214	-0.240	2.290
H8	0.214	-0.240	-2.290
H9	-0.625	-1.432	1.266
H10	-0.625	-1.432	-1.266

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5120	1.8237	1.8237	2.4265	2.4265	2.3855	2.3855	2.4171	2.4171
O2	1.5120		2.6956	2.6956	3.6206	3.6206	2.9599	2.9599	2.8728	2.8728
C3	1.8237	2.6956		2.7049	1.0925	2.8858	1.0908	3.6848	1.0923	2.8359
C4	1.8237	2.6956	2.7049		2.8858	1.0925	3.6848	1.0908	2.8359	1.0923
H5	2.4265	3.6206	1.0925	2.8858		2.6376	1.7860	3.9076	1.7995	3.1491
H6	2.4265	3.6206	2.8858	1.0925	2.6376		3.9076	1.7860	3.1491	1.7995
H7	2.3855	2.9599	1.0908	3.6848	1.7860	3.9076		4.5797	1.7819	3.8433
H8	2.3855	2.9599	3.6848	1.0908	3.9076	1.7860	4.5797		3.8433	1.7819
H9	2.4171	2.8728	1.0923	2.8359	1.7995	3.1491	1.7819	3.8433		2.5321
H10	2.4171	2.8728	2.8359	1.0923	3.1491	1.7995	3.8433	1.7819	2.5321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.084	S1	C3	H7	107.179
S1	C3	H9	109.398	S1	C4	H6	110.084
S1	C4	H8	107.179	S1	C4	H10	109.398
O2	S1	C3	107.454	O2	S1	C4	107.454
C3	S1	C4	95.736	H5	C3	H7	109.777
H5	C3	H9	110.903	H6	C4	H8	109.777
H6	C4	H10	110.903	H7	C3	H9	109.421
H8	C4	H10	109.421

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: B2PLYP=FULL/6-31G*

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 CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)