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	hartrees
Energy at 0K	-552.355061
Energy at 298.15K	-552.362127
HF Energy	-551.576746
Nuclear repulsion energy	185.208189

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'	3235	3041	1.03	90.29	0.72	0.84
2	A'	3231	3036	2.71	80.82	0.74	0.85
3	A'	3111	2924	2.61	181.94	0.00	0.00
4	A'	1518	1426	16.89	1.60	0.74	0.85
5	A'	1491	1401	2.74	19.28	0.73	0.84
6	A'	1364	1282	12.27	0.35	0.74	0.85
7	A'	1170	1099	118.18	8.03	0.37	0.54
8	A'	1047	984	20.82	3.62	0.57	0.73
9	A'	976	917	5.80	4.83	0.73	0.85
10	A'	707	664	7.91	22.11	0.10	0.18
11	A'	379	356	5.95	0.94	0.25	0.40
12	A'	300	282	0.67	1.31	0.75	0.85
13	A'	256	240	0.52	0.09	0.55	0.71
14	A"	3234	3040	0.33	30.14	0.75	0.86
15	A"	3227	3033	0.02	5.53	0.75	0.86
16	A"	3111	2924	1.03	0.11	0.75	0.86
17	A"	1497	1407	0.06	23.12	0.75	0.86
18	A"	1477	1388	8.34	2.35	0.75	0.86
19	A"	1342	1262	1.98	0.57	0.75	0.86
20	A"	948	891	9.01	3.04	0.75	0.86
21	A"	911	856	4.22	0.13	0.75	0.86
22	A"	727	684	15.75	10.86	0.75	0.86
23	A"	313	294	6.72	2.40	0.75	0.86
24	A"	205	193	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.430	0.000
O2	-1.085	1.071	0.000
C3	0.256	-0.782	1.324
C4	0.256	-0.782	-1.324
H5	1.167	-1.378	1.292
H6	1.167	-1.378	-1.292
H7	0.210	-0.235	2.263
H8	0.210	-0.235	-2.263
H9	-0.626	-1.413	1.227
H10	-0.626	-1.413	-1.227

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4860	1.7954	1.7954	2.4017	2.4017	2.3588	2.3588	2.3834	2.3834
O2	1.4860		2.6429	2.6429	3.5688	3.5688	2.9152	2.9152	2.8081	2.8081
C3	1.7954	2.6429		2.6488	1.0890	2.8340	1.0877	3.6292	1.0890	2.7723
C4	1.7954	2.6429	2.6488		2.8340	1.0890	3.6292	1.0877	2.7723	1.0890
H5	2.4017	3.5688	1.0890	2.8340		2.5844	1.7797	3.8553	1.7947	3.0924
H6	2.4017	3.5688	2.8340	1.0890	2.5844		3.8553	1.7797	3.0924	1.7947
H7	2.3588	2.9152	1.0877	3.6292	1.7797	3.8553		4.5257	1.7779	3.7771
H8	2.3588	2.9152	3.6292	1.0877	3.8553	1.7797	4.5257		3.7771	1.7779
H9	2.3834	2.8081	1.0890	2.7723	1.7947	3.0924	1.7779	3.7771		2.4539
H10	2.3834	2.8081	2.7723	1.0890	3.0924	1.7947	3.7771	1.7779	2.4539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.340	S1	C3	H7	107.243
S1	C3	H9	108.973	S1	C4	H6	110.340
S1	C4	H8	107.243	S1	C4	H10	108.973
O2	S1	C3	106.926	O2	S1	C4	106.926
C3	S1	C4	95.070	H5	C3	H7	109.699
H5	C3	H9	110.979	H6	C4	H8	109.699
H6	C4	H10	110.979	H7	C3	H9	109.526
H8	C4	H10	109.526

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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