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	hartrees
Energy at 0K	-551.617104
Energy at 298.15K	-551.624304
HF Energy	-551.617104
Nuclear repulsion energy	184.229428

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'	3295	2994	6.74	95.46	0.71	0.83
2	A'	3286	2986	17.24	102.77	0.74	0.85
3	A'	3191	2899	13.11	254.44	0.00	0.01
4	A'	1596	1450	23.32	2.43	0.75	0.86
5	A'	1577	1433	5.05	15.24	0.72	0.84
6	A'	1488	1352	4.26	2.89	0.12	0.22
7	A'	1132	1028	26.23	5.18	0.41	0.59
8	A'	1127	1024	108.16	4.09	0.75	0.86
9	A'	1046	950	49.71	8.26	0.73	0.85
10	A'	728	661	1.93	34.64	0.11	0.21
11	A'	398	362	13.76	1.31	0.40	0.57
12	A'	302	274	0.59	1.79	0.69	0.82
13	A'	243	221	0.86	0.06	0.62	0.77
14	A"	3293	2992	3.31	40.65	0.75	0.86
15	A"	3282	2982	0.41	12.20	0.75	0.86
16	A"	3187	2896	9.52	0.54	0.75	0.86
17	A"	1579	1435	0.56	15.54	0.75	0.86
18	A"	1564	1421	9.63	3.29	0.75	0.86
19	A"	1465	1332	0.05	0.52	0.75	0.86
20	A"	1030	936	7.23	4.64	0.75	0.86
21	A"	986	896	0.72	0.26	0.75	0.86
22	A"	769	699	9.14	19.54	0.75	0.86
23	A"	350	318	17.29	3.14	0.75	0.86
24	A"	191	173	0.02	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.417	0.000
O2	-1.098	1.051	0.000
C3	0.259	-0.766	1.363
C4	0.259	-0.766	-1.363
H5	1.179	-1.338	1.358
H6	1.179	-1.338	-1.358
H7	0.188	-0.194	2.277
H8	0.188	-0.194	-2.277
H9	-0.603	-1.413	1.272
H10	-0.603	-1.413	-1.272

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4974	1.8057	1.8057	2.4018	2.4018	2.3587	2.3587	2.3898	2.3898
O2	1.4974		2.6462	2.6462	3.5678	3.5678	2.8962	2.8962	2.8164	2.8164
C3	1.8057	2.6462		2.7269	1.0824	2.9284	1.0804	3.6858	1.0813	2.8472
C4	1.8057	2.6462	2.7269		2.9284	1.0824	3.6858	1.0804	2.8472	1.0813
H5	2.4018	3.5678	1.0824	2.9284		2.7153	1.7702	3.9368	1.7853	3.1773
H6	2.4018	3.5678	2.9284	1.0824	2.7153		3.9368	1.7702	3.1773	1.7853
H7	2.3587	2.8962	1.0804	3.6858	1.7702	3.9368		4.5539	1.7669	3.8350
H8	2.3587	2.8962	3.6858	1.0804	3.9368	1.7702	4.5539		3.8350	1.7669
H9	2.3898	2.8164	1.0813	2.8472	1.7853	3.1773	1.7669	3.8350		2.5440
H10	2.3898	2.8164	2.8472	1.0813	3.1773	1.7853	3.8350	1.7669	2.5440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.990	S1	C3	H7	106.913
S1	C3	H9	109.149	S1	C4	H6	109.990
S1	C4	H8	106.913	S1	C4	H10	109.149
O2	S1	C3	106.102	O2	S1	C4	106.102
C3	S1	C4	98.060	H5	C3	H7	109.860
H5	C3	H9	111.196	H6	C4	H8	109.860
H6	C4	H10	111.196	H7	C3	H9	109.634
H8	C4	H10	109.634

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

using model chemistry: HF/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	0.615
2	O	-0.663
3	C	-0.314
4	C	-0.314
5	H	0.092
6	H	0.092
7	H	0.129
8	H	0.129
9	H	0.117
10	H	0.117

	x	y	z	Total
	3.244	-3.651	0.000	4.884
CHELPG
AIM
ESP

	x	y	z
x	5.833	-0.725	0.000
y	-0.725	6.322	0.000
z	0.000	0.000	7.124

<r²>	101.674
(<r²>)^1/2	10.083

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

using model chemistry: HF/TZVP

States and conformations

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