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	hartrees
Energy at 0K	-553.155478
Energy at 298.15K	-553.162379
HF Energy	-553.155478
Nuclear repulsion energy	182.996079

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'	3191	3020	0.94	90.81	0.70	0.82
2	A'	3185	3014	4.85	88.65	0.74	0.85
3	A'	3079	2913	5.36	261.45	0.00	0.00
4	A'	1481	1402	25.75	2.10	0.73	0.84
5	A'	1459	1381	5.65	14.93	0.71	0.83
6	A'	1354	1281	9.86	2.27	0.08	0.14
7	A'	1072	1015	133.05	7.11	0.51	0.68
8	A'	1035	979	19.25	4.66	0.62	0.76
9	A'	967	915	14.25	6.33	0.74	0.85
10	A'	675	639	6.90	31.14	0.12	0.21
11	A'	369	349	10.60	1.64	0.38	0.55
12	A'	285	270	0.75	2.39	0.73	0.84
13	A'	230	217	0.73	0.09	0.52	0.68
14	A"	3191	3019	0.39	37.02	0.75	0.86
15	A"	3182	3011	0.00	6.96	0.75	0.86
16	A"	3078	2912	2.46	0.36	0.75	0.86
17	A"	1462	1384	0.17	15.33	0.75	0.86
18	A"	1444	1366	11.81	2.35	0.75	0.86
19	A"	1330	1258	2.15	0.27	0.75	0.86
20	A"	940	889	5.19	4.77	0.75	0.86
21	A"	906	857	2.33	0.07	0.75	0.86
22	A"	702	664	15.10	18.64	0.75	0.86
23	A"	316	299	12.50	3.88	0.75	0.86
24	A"	161	152	0.01	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.435	0.000
O2	-1.120	1.050	0.000
C3	0.265	-0.781	1.353
C4	0.265	-0.781	-1.353
H5	1.188	-1.359	1.339
H6	1.188	-1.359	-1.339
H7	0.189	-0.217	2.279
H8	0.189	-0.217	-2.279
H9	-0.609	-1.419	1.234
H10	-0.609	-1.419	-1.234

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5162	1.8186	1.8186	2.4214	2.4214	2.3718	2.3718	2.3926	2.3926
O2	1.5162		2.6650	2.6650	3.5955	3.5955	2.9178	2.9178	2.8077	2.8077
C3	1.8186	2.6650		2.7055	1.0893	2.9037	1.0875	3.6764	1.0890	2.8043
C4	1.8186	2.6650	2.7055		2.9037	1.0893	3.6764	1.0875	2.8043	1.0890
H5	2.4214	3.5955	1.0893	2.9037		2.6779	1.7858	3.9238	1.8011	3.1391
H6	2.4214	3.5955	2.9037	1.0893	2.6779		3.9238	1.7858	3.1391	1.8011
H7	2.3718	2.9178	1.0875	3.6764	1.7858	3.9238		4.5587	1.7817	3.7983
H8	2.3718	2.9178	3.6764	1.0875	3.9238	1.7858	4.5587		3.7983	1.7817
H9	2.3926	2.8077	1.0890	2.8043	1.8011	3.1391	1.7817	3.7983		2.4684
H10	2.3926	2.8077	2.8043	1.0890	3.1391	1.8011	3.7983	1.7817	2.4684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.220	S1	C3	H7	106.685
S1	C3	H9	108.113	S1	C4	H6	110.220
S1	C4	H8	106.685	S1	C4	H10	108.113
O2	S1	C3	105.744	O2	S1	C4	105.744
C3	S1	C4	96.118	H5	C3	H7	110.245
H5	C3	H9	111.545	H6	C4	H8	110.245
H6	C4	H10	111.545	H7	C3	H9	109.892
H8	C4	H10	109.892

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

using model chemistry: M06-2X/TZVP

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	0.569
2	O	-0.588
3	C	-0.484
4	C	-0.484
5	H	0.145
6	H	0.145
7	H	0.177
8	H	0.177
9	H	0.172
10	H	0.172

	x	y	z	Total
	3.059	-3.342	0.000	4.530
CHELPG
AIM
ESP

	x	y	z
x	6.299	-0.839	0.000
y	-0.839	6.832	0.000
z	0.000	0.000	7.607

<r²>	102.290
(<r²>)^1/2	10.114

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

using model chemistry: M06-2X/TZVP

States and conformations

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