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	hartrees
Energy at 0K	-551.654981
Energy at 298.15K	-551.662248
HF Energy	-551.654981
Nuclear repulsion energy	185.677748

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'	3277	2984	6.44	87.12	0.71	0.83
2	A'	3270	2977	17.40	90.38	0.74	0.85
3	A'	3178	2894	11.14	292.17	0.00	0.00
4	A'	1597	1454	16.20	0.92	0.74	0.85
5	A'	1576	1435	4.81	6.98	0.71	0.83
6	A'	1480	1347	6.35	4.53	0.07	0.13
7	A'	1181	1075	165.20	8.21	0.54	0.70
8	A'	1127	1026	20.64	0.68	0.50	0.66
9	A'	1055	961	16.56	1.64	0.68	0.81
10	A'	730	664	2.32	34.05	0.10	0.18
11	A'	403	367	10.75	1.29	0.21	0.35
12	A'	305	278	0.50	2.11	0.68	0.81
13	A'	254	231	0.46	0.04	0.63	0.77
14	A"	3276	2983	3.49	36.09	0.75	0.86
15	A"	3265	2972	0.32	10.54	0.75	0.86
16	A"	3174	2890	7.17	0.29	0.75	0.86
17	A"	1580	1438	0.24	7.54	0.75	0.86
18	A"	1563	1423	8.02	1.22	0.75	0.86
19	A"	1458	1328	0.15	1.32	0.75	0.86
20	A"	1028	936	10.69	0.65	0.75	0.86
21	A"	978	890	1.15	0.12	0.75	0.86
22	A"	769	700	9.08	15.39	0.75	0.86
23	A"	356	324	14.11	2.72	0.75	0.86
24	A"	209	190	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.413	0.000
O2	-1.076	1.047	0.000
C3	0.254	-0.761	1.357
C4	0.254	-0.761	-1.357
H5	1.166	-1.342	1.340
H6	1.166	-1.342	-1.340
H7	0.203	-0.187	2.271
H8	0.203	-0.187	-2.271
H9	-0.616	-1.399	1.278
H10	-0.616	-1.399	-1.278

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4735	1.7949	1.7949	2.3890	2.3890	2.3490	2.3490	2.3818	2.3818
O2	1.4735		2.6233	2.6233	3.5400	3.5400	2.8837	2.8837	2.7980	2.7980
C3	1.7949	2.6233		2.7147	1.0818	2.9057	1.0800	3.6734	1.0811	2.8472
C4	1.7949	2.6233	2.7147		2.9057	1.0818	3.6734	1.0800	2.8472	1.0811
H5	2.3890	3.5400	1.0818	2.9057		2.6792	1.7687	3.9108	1.7839	3.1670
H6	2.3890	3.5400	2.9057	1.0818	2.6792		3.9108	1.7687	3.1670	1.7839
H7	2.3490	2.8837	1.0800	3.6734	1.7687	3.9108		4.5411	1.7678	3.8381
H8	2.3490	2.8837	3.6734	1.0800	3.9108	1.7687	4.5411		3.8381	1.7678
H9	2.3818	2.7980	1.0811	2.8472	1.7839	3.1670	1.7678	3.8381		2.5558
H10	2.3818	2.7980	2.8472	1.0811	3.1670	1.7839	3.8381	1.7678	2.5558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.797	S1	C3	H7	106.944
S1	C3	H9	109.295	S1	C4	H6	109.797
S1	C4	H8	106.944	S1	C4	H10	109.295
O2	S1	C3	106.348	O2	S1	C4	106.348
C3	S1	C4	98.265	H5	C3	H7	109.798
H5	C3	H9	111.136	H6	C4	H8	109.798
H6	C4	H10	111.136	H7	C3	H9	109.776
H8	C4	H10	109.776

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

using model chemistry: HF/aug-cc-pVTZ

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	0.813
2	O	-0.957
3	C	-0.841
4	C	-0.841
5	H	0.337
6	H	0.337
7	H	0.298
8	H	0.298
9	H	0.278
10	H	0.278

	x	y	z	Total
	2.802	-3.528	0.000	4.505
CHELPG
AIM
ESP

	x	y	z
x	6.561	-0.517	0.000
y	-0.517	7.115	0.000
z	0.000	0.000	7.921

<r²>	100.474
(<r²>)^1/2	10.024

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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