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	hartrees
Energy at 0K	-553.227035
Energy at 298.15K	-553.233819
HF Energy	-553.227035
Nuclear repulsion energy	183.016843

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'	3155	3044	5.14	106.76	0.70	0.82
2	A'	3146	3036	15.31	100.59	0.75	0.86
3	A'	3041	2934	7.80	218.59	0.00	0.00
4	A'	1489	1437	12.50	1.69	0.75	0.86
5	A'	1466	1415	2.13	20.97	0.72	0.84
6	A'	1333	1286	5.24	0.48	0.41	0.58
7	A'	1120	1081	109.25	8.05	0.36	0.53
8	A'	1018	982	19.46	4.27	0.62	0.76
9	A'	946	912	6.45	5.84	0.73	0.84
10	A'	632	610	7.77	23.54	0.11	0.19
11	A'	352	340	5.25	1.17	0.24	0.39
12	A'	274	264	0.48	1.57	0.71	0.83
13	A'	222	214	0.35	0.07	0.56	0.72
14	A"	3154	3043	3.89	37.89	0.75	0.86
15	A"	3143	3033	0.14	8.18	0.75	0.86
16	A"	3039	2933	5.77	0.17	0.75	0.86
17	A"	1469	1417	0.01	24.50	0.75	0.86
18	A"	1453	1402	5.99	2.61	0.75	0.86
19	A"	1308	1262	0.03	0.80	0.75	0.86
20	A"	915	883	7.86	3.89	0.75	0.86
21	A"	874	844	2.38	0.40	0.75	0.86
22	A"	655	632	15.75	12.28	0.75	0.86
23	A"	297	287	5.64	2.57	0.75	0.86
24	A"	175	169	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.433	0.000
O2	-1.085	1.090	0.000
C3	0.256	-0.796	1.353
C4	0.256	-0.796	-1.353
H5	1.172	-1.391	1.314
H6	1.172	-1.391	-1.314
H7	0.216	-0.233	2.287
H8	0.216	-0.233	-2.287
H9	-0.631	-1.428	1.260
H10	-0.631	-1.428	-1.260

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4935	1.8275	1.8275	2.4273	2.4273	2.3826	2.3826	2.4158	2.4158
O2	1.4935		2.6806	2.6806	3.6025	3.6025	2.9457	2.9457	2.8522	2.8522
C3	1.8275	2.6806		2.7057	1.0933	2.8818	1.0916	3.6836	1.0930	2.8307
C4	1.8275	2.6806	2.7057		2.8818	1.0933	3.6836	1.0916	2.8307	1.0930
H5	2.4273	3.6025	1.0933	2.8818		2.6276	1.7894	3.9016	1.8043	3.1428
H6	2.4273	3.6025	2.8818	1.0933	2.6276		3.9016	1.7894	3.1428	1.8043
H7	2.3826	2.9457	1.0916	3.6836	1.7894	3.9016		4.5747	1.7892	3.8379
H8	2.3826	2.9457	3.6836	1.0916	3.9016	1.7894	4.5747		3.8379	1.7892
H9	2.4158	2.8522	1.0930	2.8307	1.8043	3.1428	1.7892	3.8379		2.5200
H10	2.4158	2.8522	2.8307	1.0930	3.1428	1.8043	3.8379	1.7892	2.5200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.853	S1	C3	H7	106.688
S1	C3	H9	109.020	S1	C4	H6	109.853
S1	C4	H8	106.688	S1	C4	H10	109.020
O2	S1	C3	107.216	O2	S1	C4	107.216
C3	S1	C4	95.511	H5	C3	H7	109.969
H5	C3	H9	111.231	H6	C4	H8	109.969
H6	C4	H10	111.231	H7	C3	H9	109.969
H8	C4	H10	109.969

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.355
2	O	-0.387
3	C	-0.489
4	C	-0.489
5	H	0.158
6	H	0.158
7	H	0.178
8	H	0.178
9	H	0.170
10	H	0.170

	x	y	z	Total
	2.100	-2.937	0.000	3.611
CHELPG
AIM
ESP

	x	y	z
x	5.922	-0.713	0.000
y	-0.713	6.653	0.000
z	0.000	0.000	7.393

<r²>	101.982
(<r²>)^1/2	10.099

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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