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	hartrees
Energy at 0K	-552.851955
Energy at 298.15K	-552.858871
HF Energy	-552.851955
Nuclear repulsion energy	183.134002

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'	3198	3039	2.71	107.94	0.70	0.83
2	A'	3189	3031	8.41	102.20	0.74	0.85
3	A'	3082	2929	5.50	209.45	0.00	0.00
4	A'	1504	1429	24.98	2.74	0.74	0.85
5	A'	1480	1406	3.86	25.82	0.73	0.84
6	A'	1375	1307	12.32	0.71	0.66	0.79
7	A'	1137	1080	123.54	7.13	0.42	0.59
8	A'	1047	995	25.22	6.26	0.62	0.76
9	A'	983	934	9.86	7.68	0.73	0.85
10	A'	675	641	9.04	24.14	0.12	0.22
11	A'	367	349	7.66	1.24	0.27	0.43
12	A'	289	275	0.71	1.54	0.71	0.83
13	A'	236	224	0.48	0.07	0.54	0.70
14	A"	3198	3039	1.40	39.40	0.75	0.86
15	A"	3186	3028	0.01	7.82	0.75	0.86
16	A"	3081	2928	3.24	0.07	0.75	0.86
17	A"	1484	1410	0.54	31.81	0.75	0.86
18	A"	1465	1392	12.22	3.51	0.75	0.86
19	A"	1352	1284	4.01	1.49	0.75	0.86
20	A"	952	904	7.79	5.97	0.75	0.86
21	A"	910	864	3.26	0.88	0.75	0.86
22	A"	704	669	19.92	14.23	0.75	0.86
23	A"	303	288	7.61	3.12	0.75	0.86
24	A"	184	174	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.426	0.000
O2	-1.087	1.099	0.000
C3	0.256	-0.791	1.347
C4	0.256	-0.791	-1.347
H5	1.175	-1.385	1.319
H6	1.175	-1.385	-1.319
H7	0.208	-0.234	2.286
H8	0.208	-0.234	-2.286
H9	-0.626	-1.434	1.261
H10	-0.626	-1.434	-1.261

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5027	1.8153	1.8153	2.4214	2.4214	2.3793	2.3793	2.4136	2.4136
O2	1.5027		2.6820	2.6820	3.6095	3.6095	2.9457	2.9457	2.8668	2.8668
C3	1.8153	2.6820		2.6939	1.0943	2.8817	1.0927	3.6753	1.0943	2.8272
C4	1.8153	2.6820	2.6939		2.8817	1.0943	3.6753	1.0927	2.8272	1.0943
H5	2.4214	3.6095	1.0943	2.8817		2.6381	1.7874	3.9056	1.8023	3.1469
H6	2.4214	3.6095	2.8817	1.0943	2.6381		3.9056	1.7874	3.1469	1.8023
H7	2.3793	2.9457	1.0927	3.6753	1.7874	3.9056		4.5710	1.7841	3.8358
H8	2.3793	2.9457	3.6753	1.0927	3.9056	1.7874	4.5710		3.8358	1.7841
H9	2.4136	2.8668	1.0943	2.8272	1.8023	3.1469	1.7841	3.8358		2.5225
H10	2.4136	2.8668	2.8272	1.0943	3.1469	1.8023	3.8358	1.7841	2.5225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.174	S1	C3	H7	107.176
S1	C3	H9	109.593	S1	C4	H6	110.174
S1	C4	H8	107.176	S1	C4	H10	109.593
O2	S1	C3	107.486	O2	S1	C4	107.486
C3	S1	C4	95.801	H5	C3	H7	109.627
H5	C3	H9	110.868	H6	C4	H8	109.627
H6	C4	H10	110.868	H7	C3	H9	109.325
H8	C4	H10	109.325

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

using model chemistry: PBE1PBE/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	0.773
2	O	-0.634
3	C	-0.718
4	C	-0.718
5	H	0.201
6	H	0.201
7	H	0.228
8	H	0.228
9	H	0.220
10	H	0.220

	x	y	z	Total
	2.424	-3.143	0.000	3.969
CHELPG
AIM
ESP

	x	y	z
x	5.590	-0.810	0.000
y	-0.810	6.216	0.000
z	0.000	0.000	6.829

<r²>	102.080
(<r²>)^1/2	10.103

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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