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	hartrees
Energy at 0K	-552.880017
Energy at 298.15K	-552.886782
HF Energy	-552.672359
Nuclear repulsion energy	181.387607

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'	3186	3051	3.18	106.70	0.70	0.83
2	A'	3179	3045	10.03	108.41	0.75	0.86
3	A'	3061	2931	9.49	247.68	0.00	0.01
4	A'	1466	1404	15.69	2.27	0.75	0.86
5	A'	1441	1380	4.71	20.48	0.71	0.83
6	A'	1318	1263	6.59	0.67	0.22	0.36
7	A'	1064	1019	96.99	7.32	0.45	0.62
8	A'	1015	972	15.32	3.11	0.47	0.64
9	A'	942	902	8.44	5.25	0.73	0.85
10	A'	637	610	10.50	29.82	0.10	0.19
11	A'	353	338	6.69	1.98	0.40	0.57
12	A'	276	265	0.68	2.63	0.74	0.85
13	A'	219	210	1.13	0.06	0.23	0.38
14	A"	3185	3050	1.41	45.28	0.75	0.86
15	A"	3176	3041	0.01	9.52	0.75	0.86
16	A"	3059	2930	6.35	0.49	0.75	0.86
17	A"	1447	1386	0.07	26.22	0.75	0.86
18	A"	1427	1367	7.63	3.05	0.75	0.86
19	A"	1293	1238	0.22	0.08	0.75	0.86
20	A"	910	872	4.37	3.18	0.75	0.86
21	A"	881	844	2.11	0.20	0.75	0.86
22	A"	662	634	21.24	16.75	0.75	0.86
23	A"	295	282	8.43	4.31	0.75	0.86
24	A"	163	156	0.00	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.267	0.438	0.000
O2	-1.126	1.069	0.000
C3	0.267	-0.792	1.361
C4	0.267	-0.792	-1.361
H5	1.187	-1.395	1.340
H6	1.187	-1.395	-1.340
H7	0.208	-0.219	2.296
H8	0.208	-0.219	-2.296
H9	-0.631	-1.417	1.252
H10	-0.631	-1.417	-1.252

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5292	1.8342	1.8342	2.4497	2.4497	2.3891	2.3891	2.4116	2.4116
O2	1.5292		2.6932	2.6932	3.6351	3.6351	2.9515	2.9515	2.8271	2.8271
C3	1.8342	2.6932		2.7217	1.1001	2.9165	1.0982	3.7021	1.0997	2.8326
C4	1.8342	2.6932	2.7217		2.9165	1.1001	3.7021	1.0982	2.8326	1.0997
H5	2.4497	3.6351	1.1001	2.9165		2.6806	1.8037	3.9451	1.8199	3.1660
H6	2.4497	3.6351	2.9165	1.1001	2.6806		3.9451	1.8037	3.1660	1.8199
H7	2.3891	2.9515	1.0982	3.7021	1.8037	3.9451		4.5924	1.7973	3.8377
H8	2.3891	2.9515	3.7021	1.0982	3.9451	1.8037	4.5924		3.8377	1.7973
H9	2.4116	2.8271	1.0997	2.8326	1.8199	3.1660	1.7973	3.8377		2.5036
H10	2.4116	2.8271	2.8326	1.0997	3.1660	1.8199	3.8377	1.7973	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.708	S1	C3	H7	106.405
S1	C3	H9	107.934	S1	C4	H6	110.708
S1	C4	H8	106.405	S1	C4	H10	107.934
O2	S1	C3	106.048	O2	S1	C4	106.048
C3	S1	C4	95.797	H5	C3	H7	110.272
H5	C3	H9	111.645	H6	C4	H8	110.272
H6	C4	H10	111.645	H7	C3	H9	109.714
H8	C4	H10	109.714

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.516
2	O	-0.557
3	C	-0.169
4	C	-0.169
5	H	0.051
6	H	0.051
7	H	0.072
8	H	0.072
9	H	0.067
10	H	0.067

	x	y	z	Total
	2.607	-2.803	0.000	3.828
CHELPG
AIM
ESP

	x	y	z
x	5.838	-0.925	0.001
y	-0.925	6.596	-0.001
z	0.001	-0.001	7.477

<r²>	103.552
(<r²>)^1/2	10.176

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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