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	hartrees
Energy at 0K	-553.233250
Energy at 298.15K	-553.240124
HF Energy	-553.233250
Nuclear repulsion energy	182.619815

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'	3185	3038	2.46	93.55	0.70	0.83
2	A'	3177	3031	8.65	100.06	0.75	0.86
3	A'	3070	2928	7.22	276.03	0.00	0.00
4	A'	1476	1408	24.25	2.37	0.73	0.85
5	A'	1455	1389	5.73	16.36	0.71	0.83
6	A'	1348	1286	10.28	1.07	0.10	0.19
7	A'	1086	1036	139.00	7.82	0.48	0.65
8	A'	1029	982	17.56	4.27	0.59	0.74
9	A'	963	919	11.72	6.06	0.73	0.84
10	A'	655	625	8.51	27.77	0.12	0.21
11	A'	366	349	8.83	1.88	0.37	0.54
12	A'	279	266	0.48	2.43	0.71	0.83
13	A'	226	215	0.65	0.09	0.56	0.72
14	A"	3184	3037	0.85	40.90	0.75	0.86
15	A"	3174	3028	0.09	10.10	0.75	0.86
16	A"	3068	2927	3.90	0.40	0.75	0.86
17	A"	1458	1391	0.10	17.20	0.75	0.86
18	A"	1441	1375	12.21	2.31	0.75	0.86
19	A"	1325	1264	2.91	0.13	0.75	0.86
20	A"	933	890	6.27	4.89	0.75	0.86
21	A"	897	855	1.97	0.34	0.75	0.86
22	A"	683	652	17.63	17.00	0.75	0.86
23	A"	315	300	10.55	3.98	0.75	0.86
24	A"	170	162	0.00	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.262	0.428	0.000
O2	-1.107	1.076	0.000
C3	0.262	-0.786	1.359
C4	0.262	-0.786	-1.359
H5	1.188	-1.360	1.349
H6	1.188	-1.360	-1.349
H7	0.188	-0.217	2.283
H8	0.188	-0.217	-2.283
H9	-0.607	-1.435	1.254
H10	-0.607	-1.435	-1.254

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5143	1.8225	1.8225	2.4238	2.4238	2.3740	2.3740	2.4079	2.4079
O2	1.5143		2.6808	2.6808	3.6083	3.6083	2.9262	2.9262	2.8504	2.8504
C3	1.8225	2.6808		2.7175	1.0898	2.9187	1.0879	3.6869	1.0891	2.8285
C4	1.8225	2.6808	2.7175		2.9187	1.0898	3.6869	1.0879	2.8285	1.0891
H5	2.4238	3.6083	1.0898	2.9187		2.6977	1.7829	3.9368	1.7994	3.1626
H6	2.4238	3.6083	2.9187	1.0898	2.6977		3.9368	1.7829	3.1626	1.7994
H7	2.3740	2.9262	1.0879	3.6869	1.7829	3.9368		4.5665	1.7814	3.8241
H8	2.3740	2.9262	3.6869	1.0879	3.9368	1.7829	4.5665		3.8241	1.7814
H9	2.4079	2.8504	1.0891	2.8285	1.7994	3.1626	1.7814	3.8241		2.5075
H10	2.4079	2.8504	2.8285	1.0891	3.1626	1.7994	3.8241	1.7814	2.5075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.110	S1	C3	H7	106.570
S1	C3	H9	108.966	S1	C4	H6	110.110
S1	C4	H8	106.570	S1	C4	H10	108.966
O2	S1	C3	106.552	O2	S1	C4	106.552
C3	S1	C4	96.417	H5	C3	H7	109.912
H5	C3	H9	111.343	H6	C4	H8	109.912
H6	C4	H10	111.343	H7	C3	H9	109.819
H8	C4	H10	109.819

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

using model chemistry: mPW1PW91/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	0.517
2	O	-0.550
3	C	-0.426
4	C	-0.426
5	H	0.128
6	H	0.128
7	H	0.162
8	H	0.162
9	H	0.152
10	H	0.152

	x	y	z	Total
	2.824	-3.320	0.000	4.358
CHELPG
AIM
ESP

	x	y	z
x	6.301	-0.872	0.000
y	-0.872	6.936	0.000
z	0.000	0.000	7.647

<r²>	102.726
(<r²>)^1/2	10.135

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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