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	hartrees
Energy at 0K	-552.918403
Energy at 298.15K	-552.925305
HF Energy	-552.918403
Nuclear repulsion energy	183.554480

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'	3176	3047	3.32	103.66	0.71	0.83
2	A'	3168	3040	8.53	101.89	0.74	0.85
3	A'	3059	2935	7.00	257.53	0.00	0.00
4	A'	1469	1410	26.18	1.93	0.72	0.84
5	A'	1446	1387	6.09	17.40	0.69	0.82
6	A'	1343	1288	15.27	1.28	0.14	0.24
7	A'	1103	1058	135.54	6.22	0.44	0.61
8	A'	1028	986	18.38	2.08	0.56	0.72
9	A'	966	927	10.58	3.71	0.72	0.84
10	A'	665	638	9.58	22.90	0.13	0.23
11	A'	366	351	8.57	2.08	0.48	0.64
12	A'	286	274	0.39	2.53	0.71	0.83
13	A'	231	221	0.56	0.12	0.55	0.71
14	A"	3175	3046	1.20	42.79	0.75	0.86
15	A"	3165	3037	0.01	8.91	0.75	0.86
16	A"	3058	2934	3.76	0.38	0.75	0.86
17	A"	1450	1392	0.10	21.17	0.75	0.86
18	A"	1431	1373	12.09	2.20	0.75	0.86
19	A"	1318	1264	5.29	0.36	0.75	0.86
20	A"	933	895	8.94	3.20	0.75	0.86
21	A"	892	856	2.37	0.45	0.75	0.86
22	A"	691	663	19.76	14.28	0.75	0.86
23	A"	312	300	10.01	3.76	0.75	0.86
24	A"	175	168	0.02	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.428	0.000
O2	-1.097	1.071	0.000
C3	0.259	-0.783	1.350
C4	0.259	-0.783	-1.350
H5	1.168	-1.388	1.316
H6	1.168	-1.388	-1.316
H7	0.225	-0.217	2.281
H8	0.225	-0.217	-2.281
H9	-0.636	-1.402	1.264
H10	-0.636	-1.402	-1.264

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5004	1.8136	1.8136	2.4203	2.4203	2.3708	2.3708	2.3977	2.3977
O2	1.5004		2.6641	2.6641	3.5927	3.5927	2.9339	2.9339	2.8148	2.8148
C3	1.8136	2.6641		2.6993	1.0921	2.8808	1.0904	3.6747	1.0920	2.8309
C4	1.8136	2.6641	2.6993		2.8808	1.0921	3.6747	1.0904	2.8309	1.0920
H5	2.4203	3.5927	1.0921	2.8808		2.6327	1.7865	3.8989	1.8050	3.1482
H6	2.4203	3.5927	2.8808	1.0921	2.6327		3.8989	1.7865	3.1482	1.8050
H7	2.3708	2.9339	1.0904	3.6747	1.7865	3.8989		4.5621	1.7835	3.8353
H8	2.3708	2.9339	3.6747	1.0904	3.8989	1.7865	4.5621		3.8353	1.7835
H9	2.3977	2.8148	1.0920	2.8309	1.8050	3.1482	1.7835	3.8353		2.5272
H10	2.3977	2.8148	2.8309	1.0920	3.1482	1.8050	3.8353	1.7835	2.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.326	S1	C3	H7	106.793
S1	C3	H9	108.657	S1	C4	H6	110.326
S1	C4	H8	106.793	S1	C4	H10	108.657
O2	S1	C3	106.620	O2	S1	C4	106.620
C3	S1	C4	96.179	H5	C3	H7	109.874
H5	C3	H9	111.463	H6	C4	H8	109.874
H6	C4	H10	111.463	H7	C3	H9	109.608
H8	C4	H10	109.608

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

using model chemistry: PBE1PBE/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	0.624
2	O	-0.586
3	C	-0.513
4	C	-0.513
5	H	0.154
6	H	0.154
7	H	0.177
8	H	0.177
9	H	0.164
10	H	0.164

	x	y	z	Total
	2.696	-3.207	0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	5.969	-0.716	0.000
y	-0.716	6.783	0.000
z	0.000	0.000	7.456

<r²>	101.903
(<r²>)^1/2	10.095

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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