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	hartrees
Energy at 0K	-553.217561
Energy at 298.15K	-553.224392
HF Energy	-553.217561
Nuclear repulsion energy	183.026681

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'	3153	3042	4.06	99.40	0.70	0.82
2	A'	3146	3036	12.04	94.03	0.75	0.86
3	A'	3043	2937	5.85	205.49	0.00	0.00
4	A'	1476	1424	13.11	1.87	0.75	0.86
5	A'	1454	1403	2.44	21.02	0.72	0.84
6	A'	1331	1285	6.31	0.47	0.49	0.65
7	A'	1124	1085	112.29	7.82	0.36	0.53
8	A'	1019	983	20.16	4.24	0.61	0.76
9	A'	949	916	6.77	5.87	0.73	0.84
10	A'	633	611	8.24	23.67	0.11	0.19
11	A'	363	351	5.78	1.18	0.24	0.39
12	A'	284	274	0.54	1.52	0.70	0.82
13	A'	224	216	0.40	0.06	0.56	0.72
14	A"	3152	3041	2.67	36.49	0.75	0.86
15	A"	3142	3032	0.11	7.83	0.75	0.86
16	A"	3041	2935	3.93	0.10	0.75	0.86
17	A"	1457	1406	0.04	24.73	0.75	0.86
18	A"	1441	1390	6.39	2.79	0.75	0.86
19	A"	1308	1263	0.04	0.77	0.75	0.86
20	A"	918	886	8.16	3.76	0.75	0.86
21	A"	881	850	2.55	0.44	0.75	0.86
22	A"	657	634	16.74	12.29	0.75	0.86
23	A"	307	296	6.29	2.55	0.75	0.86
24	A"	177	171	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.255	0.431	0.000
O2	-1.082	1.089	0.000
C3	0.255	-0.794	1.358
C4	0.255	-0.794	-1.358
H5	1.172	-1.388	1.323
H6	1.172	-1.388	-1.323
H7	0.214	-0.228	2.291
H8	0.214	-0.228	-2.291
H9	-0.630	-1.428	1.270
H10	-0.630	-1.428	-1.270

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4901	1.8286	1.8286	2.4289	2.4289	2.3840	2.3840	2.4194	2.4194
O2	1.4901		2.6787	2.6787	3.6006	3.6006	2.9433	2.9433	2.8554	2.8554
C3	1.8286	2.6787		2.7157	1.0931	2.8951	1.0914	3.6923	1.0928	2.8444
C4	1.8286	2.6787	2.7157		2.8951	1.0931	3.6923	1.0914	2.8444	1.0928
H5	2.4289	3.6006	1.0931	2.8951		2.6464	1.7880	3.9142	1.8032	3.1578
H6	2.4289	3.6006	2.8951	1.0931	2.6464		3.9142	1.7880	3.1578	1.8032
H7	2.3840	2.9433	1.0914	3.6923	1.7880	3.9142		4.5813	1.7877	3.8509
H8	2.3840	2.9433	3.6923	1.0914	3.9142	1.7880	4.5813		3.8509	1.7877
H9	2.4194	2.8554	1.0928	2.8444	1.8032	3.1578	1.7877	3.8509		2.5393
H10	2.4194	2.8554	2.8444	1.0928	3.1578	1.8032	3.8509	1.7877	2.5393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.905	S1	C3	H7	106.724
S1	C3	H9	109.217	S1	C4	H6	109.905
S1	C4	H8	106.724	S1	C4	H10	109.217
O2	S1	C3	107.198	O2	S1	C4	107.198
C3	S1	C4	95.904	H5	C3	H7	109.869
H5	C3	H9	111.168	H6	C4	H8	109.869
H6	C4	H10	111.168	H7	C3	H9	109.855
H8	C4	H10	109.855

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	S	0.314
2	O	-0.370
3	C	-0.418
4	C	-0.418
5	H	0.137
6	H	0.137
7	H	0.158
8	H	0.158
9	H	0.151
10	H	0.151

	x	y	z	Total
	2.169	-2.956	0.000	3.666
CHELPG
AIM
ESP

	x	y	z
x	5.866	-0.691	0.000
y	-0.691	6.592	0.000
z	0.000	0.000	7.352

<r²>	102.203
(<r²>)^1/2	10.110

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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