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	hartrees
Energy at 0K	-552.872276
Energy at 298.15K	-552.878959
HF Energy	-552.872276
Nuclear repulsion energy	181.029898

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'	3089	3057	6.32	109.66	0.71	0.83
2	A'	3082	3050	15.74	110.22	0.74	0.85
3	A'	2977	2946	9.82	260.74	0.00	0.00
4	A'	1442	1427	25.99	1.53	0.71	0.83
5	A'	1418	1403	5.25	21.00	0.69	0.81
6	A'	1302	1289	14.88	1.08	0.37	0.54
7	A'	1056	1045	119.05	7.82	0.29	0.45
8	A'	993	983	18.38	2.16	0.63	0.77
9	A'	930	920	10.29	4.78	0.68	0.81
10	A'	601	595	13.68	21.21	0.14	0.25
11	A'	349	346	6.52	2.73	0.44	0.61
12	A'	274	272	0.25	3.15	0.71	0.83
13	A'	220	217	0.50	0.17	0.53	0.69
14	A"	3088	3056	3.39	45.68	0.75	0.86
15	A"	3078	3046	0.01	10.12	0.75	0.86
16	A"	2975	2944	6.65	1.05	0.75	0.86
17	A"	1422	1407	0.00	25.42	0.75	0.86
18	A"	1402	1388	11.83	1.64	0.75	0.86
19	A"	1276	1262	5.10	0.88	0.75	0.86
20	A"	898	889	6.53	3.80	0.75	0.86
21	A"	863	854	2.62	0.67	0.75	0.86
22	A"	624	617	24.06	14.37	0.75	0.86
23	A"	291	288	7.05	4.36	0.75	0.86
24	A"	165	164	0.02	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.262	0.439	0.000
O2	-1.107	1.096	0.000
C3	0.262	-0.803	1.364
C4	0.262	-0.803	-1.364
H5	1.174	-1.417	1.326
H6	1.174	-1.417	-1.326
H7	0.232	-0.239	2.305
H8	0.232	-0.239	-2.305
H9	-0.642	-1.423	1.277
H10	-0.642	-1.423	-1.277

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5187	1.8452	1.8452	2.4563	2.4563	2.4026	2.4026	2.4325	2.4325
O2	1.5187		2.7098	2.7098	3.6434	3.6434	2.9810	2.9810	2.8626	2.8626
C3	1.8452	2.7098		2.7281	1.0995	2.9054	1.0977	3.7122	1.0993	2.8596
C4	1.8452	2.7098	2.7281		2.9054	1.0995	3.7122	1.0977	2.8596	1.0993
H5	2.4563	3.6434	1.0995	2.9054		2.6512	1.7984	3.9313	1.8161	3.1734
H6	2.4563	3.6434	2.9054	1.0995	2.6512		3.9313	1.7984	3.1734	1.8161
H7	2.4026	2.9810	1.0977	3.7122	1.7984	3.9313		4.6096	1.7951	3.8726
H8	2.4026	2.9810	3.7122	1.0977	3.9313	1.7984	4.6096		3.8726	1.7951
H9	2.4325	2.8626	1.0993	2.8596	1.8161	3.1734	1.7951	3.8726		2.5545
H10	2.4325	2.8626	2.8596	1.0993	3.1734	1.8161	3.8726	1.7951	2.5545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.477	S1	C3	H7	106.681
S1	C3	H9	108.746	S1	C4	H6	110.477
S1	C4	H8	106.681	S1	C4	H10	108.746
O2	S1	C3	106.929	O2	S1	C4	106.929
C3	S1	C4	95.329	H5	C3	H7	109.865
H5	C3	H9	111.372	H6	C4	H8	109.865
H6	C4	H10	111.372	H7	C3	H9	109.579
H8	C4	H10	109.579

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

using model chemistry: PBEPBEultrafine/6-311G*

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	0.642
2	O	-0.529
3	C	-0.810
4	C	-0.810
5	H	0.240
6	H	0.240
7	H	0.264
8	H	0.264
9	H	0.250
10	H	0.250

	x	y	z	Total
	2.486	-3.003	0.000	3.898
CHELPG
AIM
ESP

	x	y	z
x	6.190	-0.818	0.000
y	-0.818	7.210	0.000
z	0.000	0.000	7.829

<r²>	104.451
(<r²>)^1/2	10.220

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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