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	hartrees
Energy at 0K	-553.252693
Energy at 298.15K	-553.259593
HF Energy	-553.252693
Nuclear repulsion energy	184.511356

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'	3178	3046	2.43	92.33	0.70	0.83
2	A'	3169	3038	7.99	91.04	0.75	0.85
3	A'	3064	2937	6.57	323.96	0.00	0.00
4	A'	1473	1412	17.65	0.90	0.72	0.84
5	A'	1451	1391	4.62	8.20	0.69	0.82
6	A'	1328	1273	11.26	2.63	0.06	0.10
7	A'	1120	1073	144.50	12.69	0.41	0.59
8	A'	1022	980	15.42	0.42	0.75	0.86
9	A'	954	915	5.91	0.91	0.72	0.84
10	A'	667	639	7.35	27.91	0.12	0.21
11	A'	361	346	6.94	1.75	0.22	0.36
12	A'	275	264	0.36	3.01	0.70	0.83
13	A'	228	218	0.26	0.08	0.59	0.74
14	A"	3177	3045	0.90	35.88	0.75	0.86
15	A"	3166	3035	0.07	10.36	0.75	0.86
16	A"	3063	2936	3.03	1.25	0.75	0.86
17	A"	1454	1394	0.02	8.56	0.75	0.86
18	A"	1437	1378	9.12	0.77	0.75	0.86
19	A"	1308	1253	1.84	0.49	0.75	0.86
20	A"	927	889	8.43	0.58	0.75	0.86
21	A"	887	850	2.65	0.17	0.75	0.86
22	A"	692	664	14.17	13.86	0.75	0.86
23	A"	314	301	8.65	3.62	0.75	0.86
24	A"	184	177	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		1.4934	1.8043	1.8043	2.4002	2.4002	2.3589	2.3589	2.3857	2.3857
O2	1.4934		2.6485	2.6485	3.5692	3.5692	2.9097	2.9097	2.8083	2.8083
C3	1.8043	2.6485		2.6877	1.0869	2.8715	1.0852	3.6576	1.0868	2.8032
C4	1.8043	2.6485	2.6877		2.8715	1.0869	3.6576	1.0852	2.8032	1.0868
H5	2.4002	3.5692	1.0869	2.8715		2.6283	1.7797	3.8857	1.7954	3.1229
H6	2.4002	3.5692	2.8715	1.0869	2.6283		3.8857	1.7797	3.1229	1.7954
H7	2.3589	2.9097	1.0852	3.6576	1.7797	3.8857		4.5394	1.7806	3.8010
H8	2.3589	2.9097	3.6576	1.0852	3.8857	1.7797	4.5394		3.8010	1.7806
H9	2.3857	2.8083	1.0868	2.8032	1.7954	3.1229	1.7806	3.8010		2.4842
H10	2.3857	2.8083	2.8032	1.0868	3.1229	1.7954	3.8010	1.7806	2.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.729	S1	C3	H7	106.787
S1	C3	H9	108.660	S1	C4	H6	109.729
S1	C4	H8	106.787	S1	C4	H10	108.660
O2	S1	C3	106.477	O2	S1	C4	106.477
C3	S1	C4	96.281	H5	C3	H7	110.036
H5	C3	H9	111.375	H6	C4	H8	110.036
H6	C4	H10	111.375	H7	C3	H9	110.135
H8	C4	H10	110.135

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

using model chemistry: B1B95/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	0.783
2	O	-0.838
3	C	-0.922
4	C	-0.922
5	H	0.351
6	H	0.351
7	H	0.290
8	H	0.290
9	H	0.309
10	H	0.309

	x	y	z	Total
	2.562	-3.208	0.000	4.105
CHELPG
AIM
ESP

	x	y	z
x	7.190	-0.673	0.000
y	-0.673	7.869	0.000
z	0.000	0.000	8.576

<r²>	100.904
(<r²>)^1/2	10.045

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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