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	hartrees
Energy at 0K	-553.253015
Energy at 298.15K	-553.259890
HF Energy	-553.253015
Nuclear repulsion energy	184.521582

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'	3177	3177	2.42	91.99	0.70	0.83
2	A'	3169	3169	8.00	90.76	0.75	0.85
3	A'	3064	3064	6.56	323.70	0.00	0.00
4	A'	1473	1473	17.64	0.90	0.72	0.83
5	A'	1451	1451	4.64	8.30	0.69	0.82
6	A'	1328	1328	11.27	2.61	0.06	0.11
7	A'	1120	1120	144.31	12.71	0.40	0.57
8	A'	1022	1022	15.43	0.43	0.75	0.86
9	A'	954	954	5.87	0.90	0.73	0.84
10	A'	667	667	7.36	27.94	0.12	0.21
11	A'	361	361	6.88	1.79	0.21	0.35
12	A'	275	275	0.36	2.97	0.71	0.83
13	A'	228	228	0.25	0.08	0.58	0.73
14	A"	3177	3177	0.89	35.80	0.75	0.86
15	A"	3166	3166	0.08	10.33	0.75	0.86
16	A"	3063	3063	3.03	1.26	0.75	0.86
17	A"	1454	1454	0.02	8.52	0.75	0.86
18	A"	1437	1437	9.10	0.81	0.75	0.86
19	A"	1307	1307	1.86	0.49	0.75	0.86
20	A"	927	927	8.43	0.59	0.75	0.86
21	A"	886	886	2.66	0.17	0.75	0.86
22	A"	692	692	14.15	13.87	0.75	0.86
23	A"	314	314	8.63	3.60	0.75	0.86
24	A"	184	184	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.426	0.000
O2	-1.094	1.061	0.000
C3	0.258	-0.778	1.344
C4	0.258	-0.778	-1.344
H5	1.175	-1.361	1.314
H6	1.175	-1.361	-1.314
H7	0.206	-0.214	2.270
H8	0.206	-0.214	-2.270
H9	-0.618	-1.412	1.242
H10	-0.618	-1.412	-1.242

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4933	1.8042	1.8042	2.4002	2.4002	2.3587	2.3587	2.3856	2.3856
O2	1.4933		2.6484	2.6484	3.5691	3.5691	2.9096	2.9096	2.8083	2.8083
C3	1.8042	2.6484		2.6876	1.0869	2.8714	1.0852	3.6575	1.0867	2.8033
C4	1.8042	2.6484	2.6876		2.8714	1.0869	3.6575	1.0852	2.8033	1.0867
H5	2.4002	3.5691	1.0869	2.8714		2.6281	1.7797	3.8855	1.7953	3.1229
H6	2.4002	3.5691	2.8714	1.0869	2.6281		3.8855	1.7797	3.1229	1.7953
H7	2.3587	2.9096	1.0852	3.6575	1.7797	3.8855		4.5392	1.7806	3.8011
H8	2.3587	2.9096	3.6575	1.0852	3.8855	1.7797	4.5392		3.8011	1.7806
H9	2.3856	2.8083	1.0867	2.8033	1.7953	3.1229	1.7806	3.8011		2.4845
H10	2.3856	2.8083	2.8033	1.0867	3.1229	1.7953	3.8011	1.7806	2.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.732	S1	C3	H7	106.783
S1	C3	H9	108.661	S1	C4	H6	109.732
S1	C4	H8	106.783	S1	C4	H10	108.661
O2	S1	C3	106.484	O2	S1	C4	106.484
C3	S1	C4	96.286	H5	C3	H7	110.038
H5	C3	H9	111.369	H6	C4	H8	110.038
H6	C4	H10	111.369	H7	C3	H9	110.139
H8	C4	H10	110.139

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

using model chemistry: B1B95/daug-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	0.968
2	O	-1.020
3	C	-1.411
4	C	-1.411
5	H	0.547
6	H	0.547
7	H	0.556
8	H	0.556
9	H	0.333
10	H	0.333

	x	y	z	Total
	2.559	-3.205	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	7.204	-0.665	0.000
y	-0.665	7.883	0.000
z	0.000	0.000	8.597

<r²>	100.895
(<r²>)^1/2	10.045

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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