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	hartrees
Energy at 0K	-553.195632
Energy at 298.15K	-553.202425
HF Energy	-553.195632
Nuclear repulsion energy	181.658415

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'	3173	3045	5.90	115.51	0.69	0.82
2	A'	3163	3035	18.11	111.79	0.75	0.86
3	A'	3063	2938	9.43	221.27	0.00	0.00
4	A'	1519	1457	19.16	2.50	0.74	0.85
5	A'	1496	1435	2.59	26.67	0.72	0.84
6	A'	1375	1319	5.45	0.66	0.50	0.67
7	A'	1103	1058	111.02	6.86	0.39	0.56
8	A'	1040	998	22.02	7.17	0.64	0.78
9	A'	971	931	12.29	8.99	0.72	0.84
10	A'	634	608	9.74	26.65	0.12	0.21
11	A'	353	339	7.01	1.53	0.28	0.43
12	A'	276	265	0.54	1.73	0.71	0.83
13	A'	227	218	0.43	0.07	0.54	0.70
14	A"	3173	3044	4.69	41.24	0.75	0.86
15	A"	3160	3032	0.10	8.60	0.75	0.86
16	A"	3061	2937	6.44	0.15	0.75	0.86
17	A"	1500	1439	0.31	32.49	0.75	0.86
18	A"	1482	1422	8.93	3.52	0.75	0.86
19	A"	1350	1295	0.30	1.42	0.75	0.86
20	A"	943	904	5.50	6.73	0.75	0.86
21	A"	902	865	1.96	0.97	0.75	0.86
22	A"	662	635	19.83	15.79	0.75	0.86
23	A"	289	277	6.42	3.55	0.75	0.86
24	A"	177	170	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.432	0.000
O2	-1.093	1.115	0.000
C3	0.258	-0.805	1.358
C4	0.258	-0.805	-1.358
H5	1.177	-1.396	1.321
H6	1.177	-1.396	-1.321
H7	0.212	-0.248	2.296
H8	0.212	-0.248	-2.296
H9	-0.624	-1.445	1.267
H10	-0.624	-1.445	-1.267

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5135	1.8365	1.8365	2.4361	2.4361	2.3954	2.3954	2.4307	2.4307
O2	1.5135		2.7118	2.7118	3.6344	3.6344	2.9723	2.9723	2.8953	2.8953
C3	1.8365	2.7118		2.7151	1.0944	2.8931	1.0925	3.6964	1.0940	2.8420
C4	1.8365	2.7118	2.7151		2.8931	1.0944	3.6964	1.0925	2.8420	1.0940
H5	2.4361	3.6344	1.0944	2.8931		2.6417	1.7897	3.9161	1.8034	3.1538
H6	2.4361	3.6344	2.8931	1.0944	2.6417		3.9161	1.7897	3.1538	1.8034
H7	2.3954	2.9723	1.0925	3.6964	1.7897	3.9161		4.5927	1.7869	3.8511
H8	2.3954	2.9723	3.6964	1.0925	3.9161	1.7897	4.5927		3.8511	1.7869
H9	2.4307	2.8953	1.0940	2.8420	1.8034	3.1538	1.7869	3.8511		2.5340
H10	2.4307	2.8953	2.8420	1.0940	3.1538	1.8034	3.8511	1.7869	2.5340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.836	S1	C3	H7	106.977
S1	C3	H9	109.465	S1	C4	H6	109.836
S1	C4	H8	106.977	S1	C4	H10	109.465
O2	S1	C3	107.702	O2	S1	C4	107.702
C3	S1	C4	95.329	H5	C3	H7	109.853
H5	C3	H9	110.996	H6	C4	H8	109.853
H6	C4	H10	110.996	H7	C3	H9	109.627
H8	C4	H10	109.627

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

using model chemistry: TPSSh/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	0.749
2	O	-0.621
3	C	-0.669
4	C	-0.669
5	H	0.186
6	H	0.186
7	H	0.212
8	H	0.212
9	H	0.206
10	H	0.206

	x	y	z	Total
	2.351	-3.082	0.000	3.877
CHELPG
AIM
ESP

	x	y	z
x	5.683	-0.876	0.000
y	-0.876	6.389	0.000
z	0.000	0.000	6.998

<r²>	103.486
(<r²>)^1/2	10.173

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

using model chemistry: TPSSh/6-31G*

States and conformations

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