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	hartrees
Energy at 0K	-553.195519
Energy at 298.15K	-553.202350
HF Energy	-553.195519
Nuclear repulsion energy	181.714436

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'	3167	3043	4.16	105.19	0.69	0.82
2	A'	3159	3035	13.10	101.99	0.75	0.86
3	A'	3055	2936	6.68	213.89	0.00	0.00
4	A'	1492	1433	19.08	2.89	0.74	0.85
5	A'	1469	1411	3.00	25.65	0.72	0.84
6	A'	1356	1303	6.59	0.62	0.51	0.67
7	A'	1100	1057	111.77	6.86	0.40	0.57
8	A'	1031	990	21.90	6.66	0.63	0.77
9	A'	965	927	11.78	8.60	0.72	0.84
10	A'	633	609	10.22	26.76	0.12	0.21
11	A'	361	346	7.41	1.53	0.27	0.42
12	A'	284	273	0.66	1.68	0.71	0.83
13	A'	227	219	0.50	0.06	0.50	0.66
14	A"	3167	3043	2.89	39.15	0.75	0.86
15	A"	3155	3031	0.10	8.41	0.75	0.86
16	A"	3053	2934	4.02	0.13	0.75	0.86
17	A"	1473	1416	0.50	31.22	0.75	0.86
18	A"	1456	1398	8.93	4.20	0.75	0.86
19	A"	1332	1280	0.78	1.25	0.75	0.86
20	A"	936	900	6.02	6.09	0.75	0.86
21	A"	896	861	2.10	1.00	0.75	0.86
22	A"	663	637	20.71	15.77	0.75	0.86
23	A"	297	285	7.18	3.48	0.75	0.86
24	A"	180	173	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.430	0.000
O2	-1.093	1.109	0.000
C3	0.258	-0.801	1.364
C4	0.258	-0.801	-1.364
H5	1.177	-1.392	1.331
H6	1.177	-1.392	-1.331
H7	0.211	-0.239	2.298
H8	0.211	-0.239	-2.298
H9	-0.624	-1.441	1.277
H10	-0.624	-1.441	-1.277

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5115	1.8368	1.8368	2.4363	2.4363	2.3940	2.3940	2.4305	2.4305
O2	1.5115		2.7072	2.7072	3.6298	3.6298	2.9662	2.9662	2.8896	2.8896
C3	1.8368	2.7072		2.7272	1.0933	2.9079	1.0915	3.7050	1.0930	2.8562
C4	1.8368	2.7072	2.7272		2.9079	1.0933	3.7050	1.0915	2.8562	1.0930
H5	2.4363	3.6298	1.0933	2.9079		2.6623	1.7880	3.9286	1.8022	3.1695
H6	2.4363	3.6298	2.9079	1.0933	2.6623		3.9286	1.7880	3.1695	1.8022
H7	2.3940	2.9662	1.0915	3.7050	1.7880	3.9286		4.5965	1.7850	3.8630
H8	2.3940	2.9662	3.7050	1.0915	3.9286	1.7880	4.5965		3.8630	1.7850
H9	2.4305	2.8896	1.0930	2.8562	1.8022	3.1695	1.7850	3.8630		2.5533
H10	2.4305	2.8896	2.8562	1.0930	3.1695	1.8022	3.8630	1.7850	2.5533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.888	S1	C3	H7	106.905
S1	C3	H9	109.476	S1	C4	H6	109.888
S1	C4	H8	106.905	S1	C4	H10	109.476
O2	S1	C3	107.506	O2	S1	C4	107.506
C3	S1	C4	95.870	H5	C3	H7	109.843
H5	C3	H9	111.037	H6	C4	H8	109.843
H6	C4	H10	111.037	H7	C3	H9	109.601
H8	C4	H10	109.601

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

using model chemistry: B3LYPultrafine/6-31G**

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	0.746
2	O	-0.625
3	C	-0.503
4	C	-0.503
5	H	0.132
6	H	0.132
7	H	0.157
8	H	0.157
9	H	0.154
10	H	0.154

	x	y	z	Total
	2.430	-3.090	0.000	3.931
CHELPG
AIM
ESP

	x	y	z
x	5.678	-0.851	0.000
y	-0.851	6.382	0.000
z	0.000	0.000	7.056

<r²>	103.565
(<r²>)^1/2	10.177

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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