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	hartrees
Energy at 0K	-552.881273
Energy at 298.15K	-552.888183
HF Energy	-552.881273
Nuclear repulsion energy	183.060495

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'	3196	3040	3.03	108.42	0.70	0.83
2	A'	3187	3031	9.38	102.90	0.74	0.85
3	A'	3080	2929	5.85	210.89	0.00	0.00
4	A'	1504	1430	24.48	2.77	0.74	0.85
5	A'	1480	1407	3.76	25.95	0.73	0.84
6	A'	1375	1307	11.73	0.73	0.65	0.79
7	A'	1133	1078	122.10	7.12	0.41	0.59
8	A'	1047	995	24.87	6.30	0.62	0.76
9	A'	982	934	10.05	7.79	0.73	0.85
10	A'	672	639	9.11	24.17	0.12	0.22
11	A'	367	349	7.64	1.26	0.27	0.43
12	A'	289	275	0.74	1.55	0.71	0.83
13	A'	236	224	0.49	0.07	0.53	0.69
14	A"	3196	3039	1.63	39.67	0.75	0.86
15	A"	3184	3028	0.01	7.88	0.75	0.86
16	A"	3079	2928	3.50	0.08	0.75	0.86
17	A"	1484	1412	0.53	31.92	0.75	0.86
18	A"	1465	1393	11.94	3.55	0.75	0.86
19	A"	1351	1285	3.62	1.52	0.75	0.86
20	A"	951	904	7.61	6.03	0.75	0.86
21	A"	909	865	3.17	0.88	0.75	0.86
22	A"	701	667	19.93	14.28	0.75	0.86
23	A"	302	288	7.61	3.12	0.75	0.86
24	A"	183	174	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.426	0.000
O2	-1.088	1.099	0.000
C3	0.257	-0.792	1.348
C4	0.257	-0.792	-1.348
H5	1.175	-1.385	1.320
H6	1.175	-1.385	-1.320
H7	0.208	-0.234	2.286
H8	0.208	-0.234	-2.286
H9	-0.625	-1.434	1.261
H10	-0.625	-1.434	-1.261

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5035	1.8163	1.8163	2.4221	2.4221	2.3799	2.3799	2.4141	2.4141
O2	1.5035		2.6830	2.6830	3.6105	3.6105	2.9465	2.9465	2.8672	2.8672
C3	1.8163	2.6830		2.6953	1.0942	2.8829	1.0925	3.6764	1.0942	2.8279
C4	1.8163	2.6830	2.6953		2.8829	1.0942	3.6764	1.0925	2.8279	1.0942
H5	2.4221	3.6105	1.0942	2.8829		2.6395	1.7873	3.9066	1.8021	3.1475
H6	2.4221	3.6105	2.8829	1.0942	2.6395		3.9066	1.7873	3.1475	1.8021
H7	2.3799	2.9465	1.0925	3.6764	1.7873	3.9066		4.5718	1.7840	3.8363
H8	2.3799	2.9465	3.6764	1.0925	3.9066	1.7873	4.5718		3.8363	1.7840
H9	2.4141	2.8672	1.0942	2.8279	1.8021	3.1475	1.7840	3.8363		2.5229
H10	2.4141	2.8672	2.8279	1.0942	3.1475	1.8021	3.8363	1.7840	2.5229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.168	S1	C3	H7	107.164
S1	C3	H9	109.573	S1	C4	H6	110.168
S1	C4	H8	107.164	S1	C4	H10	109.573
O2	S1	C3	107.463	O2	S1	C4	107.463
C3	S1	C4	95.797	H5	C3	H7	109.642
H5	C3	H9	110.876	H6	C4	H8	109.642
H6	C4	H10	110.876	H7	C3	H9	109.339
H8	C4	H10	109.339

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

using model chemistry: HSEh1PBE/6-31G*

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	0.769
2	O	-0.632
3	C	-0.710
4	C	-0.710
5	H	0.198
6	H	0.198
7	H	0.226
8	H	0.226
9	H	0.218
10	H	0.218

	x	y	z	Total
	2.429	-3.137	0.000	3.967
CHELPG
AIM
ESP

	x	y	z
x	5.599	-0.813	0.000
y	-0.813	6.226	0.000
z	0.000	0.000	6.842

<r²>	102.145
(<r²>)^1/2	10.107

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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