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	hartrees
Energy at 0K	-553.196612
Energy at 298.15K	-553.203429
HF Energy	-553.196612
Nuclear repulsion energy	182.053065

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'	3189	3189	2.60	87.01	0.70	0.83
2	A'	3179	3179	8.67	92.04	0.75	0.86
3	A'	3060	3060	8.07	322.71	0.00	0.00
4	A'	1448	1448	18.06	0.78	0.68	0.81
5	A'	1425	1425	4.53	8.46	0.70	0.83
6	A'	1308	1308	8.18	2.90	0.05	0.10
7	A'	1059	1059	125.41	11.24	0.37	0.54
8	A'	1012	1012	15.55	0.32	0.70	0.82
9	A'	943	943	9.19	1.34	0.73	0.84
10	A'	657	657	6.69	30.58	0.11	0.21
11	A'	353	353	6.36	1.92	0.21	0.34
12	A'	276	276	0.61	3.14	0.72	0.84
13	A'	218	218	0.31	0.09	0.64	0.78
14	A"	3189	3189	0.91	36.29	0.75	0.86
15	A"	3176	3176	0.06	11.56	0.75	0.86
16	A"	3059	3059	4.04	1.76	0.75	0.86
17	A"	1428	1428	0.01	8.73	0.75	0.86
18	A"	1411	1411	9.34	0.63	0.75	0.86
19	A"	1284	1284	1.15	0.58	0.75	0.86
20	A"	917	917	6.69	0.64	0.75	0.86
21	A"	876	876	2.27	0.12	0.75	0.86
22	A"	685	685	12.16	15.37	0.75	0.86
23	A"	306	306	8.65	3.84	0.75	0.86
24	A"	168	168	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.427	0.000
O2	-1.124	1.066	0.000
C3	0.265	-0.781	1.363
C4	0.265	-0.781	-1.363
H5	1.194	-1.362	1.341
H6	1.194	-1.362	-1.341
H7	0.205	-0.202	2.289
H8	0.205	-0.202	-2.289
H9	-0.615	-1.425	1.263
H10	-0.615	-1.425	-1.263

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5296	1.8210	1.8210	2.4212	2.4212	2.3743	2.3743	2.4080	2.4080
O2	1.5296		2.6833	2.6833	3.6154	3.6154	2.9349	2.9349	2.8389	2.8389
C3	1.8210	2.6833		2.7256	1.0961	2.9175	1.0939	3.6978	1.0954	2.8429
C4	1.8210	2.6833	2.7256		2.9175	1.0961	3.6978	1.0939	2.8429	1.0954
H5	2.4212	3.6154	1.0961	2.9175		2.6820	1.7954	3.9371	1.8122	3.1711
H6	2.4212	3.6154	2.9175	1.0961	2.6820		3.9371	1.7954	3.1711	1.8122
H7	2.3743	2.9349	1.0939	3.6978	1.7954	3.9371		4.5777	1.7953	3.8447
H8	2.3743	2.9349	3.6978	1.0939	3.9371	1.7954	4.5777		3.8447	1.7953
H9	2.4080	2.8389	1.0954	2.8429	1.8122	3.1711	1.7953	3.8447		2.5250
H10	2.4080	2.8389	2.8429	1.0954	3.1711	1.8122	3.8447	1.7953	2.5250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.684	S1	C3	H7	106.397
S1	C3	H9	108.753	S1	C4	H6	109.684
S1	C4	H8	106.397	S1	C4	H10	108.753
O2	S1	C3	106.095	O2	S1	C4	106.095
C3	S1	C4	96.902	H5	C3	H7	110.129
H5	C3	H9	111.563	H6	C4	H8	110.129
H6	C4	H10	111.563	H7	C3	H9	110.170
H8	C4	H10	110.170

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

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	1.125
2	O	-1.035
3	C	0.243
4	C	0.243
5	H	-0.114
6	H	-0.114
7	H	-0.126
8	H	-0.126
9	H	-0.047
10	H	-0.047

	x	y	z	Total
	2.722	-3.330	0.000	4.301
CHELPG
AIM
ESP

	x	y	z
x	7.369	-0.760	0.000
y	-0.760	8.038	0.000
z	0.000	0.000	8.769

<r²>	103.019
(<r²>)^1/2	10.150

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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