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	hartrees
Energy at 0K	-552.913471
Energy at 298.15K	-552.920373
HF Energy	-552.913471
Nuclear repulsion energy	184.357794

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'	3181	3047	2.66	99.96	0.71	0.83
2	A'	3174	3040	7.68	91.87	0.74	0.85
3	A'	3061	2931	4.71	209.57	0.00	0.00
4	A'	1471	1409	15.76	1.88	0.75	0.86
5	A'	1448	1387	3.01	20.16	0.72	0.84
6	A'	1328	1272	11.27	0.45	0.59	0.74
7	A'	1153	1105	117.61	8.01	0.38	0.55
8	A'	1022	979	21.03	3.69	0.59	0.74
9	A'	952	912	5.86	4.98	0.74	0.85
10	A'	668	640	7.36	21.32	0.11	0.20
11	A'	367	351	5.82	0.96	0.24	0.39
12	A'	288	276	0.64	1.39	0.71	0.83
13	A'	232	223	0.40	0.07	0.56	0.72
14	A"	3180	3046	1.33	36.13	0.75	0.86
15	A"	3171	3037	0.04	7.32	0.75	0.86
16	A"	3059	2930	2.97	0.08	0.75	0.86
17	A"	1450	1389	0.07	23.57	0.75	0.86
18	A"	1433	1372	7.96	2.75	0.75	0.86
19	A"	1305	1250	1.24	0.80	0.75	0.86
20	A"	921	882	10.31	3.43	0.75	0.86
21	A"	880	843	3.56	0.34	0.75	0.86
22	A"	691	662	15.64	10.88	0.75	0.86
23	A"	311	298	6.62	2.27	0.75	0.86
24	A"	182	174	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.427	0.000
O2	-1.079	1.078	0.000
C3	0.254	-0.784	1.343
C4	0.254	-0.784	-1.343
H5	1.171	-1.379	1.310
H6	1.171	-1.379	-1.310
H7	0.213	-0.221	2.277
H8	0.213	-0.221	-2.277
H9	-0.632	-1.418	1.254
H10	-0.632	-1.418	-1.254

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4838	1.8086	1.8086	2.4121	2.4121	2.3675	2.3675	2.4002	2.4002
O2	1.4838		2.6554	2.6554	3.5801	3.5801	2.9222	2.9222	2.8294	2.8294
C3	1.8086	2.6554		2.6866	1.0930	2.8698	1.0915	3.6641	1.0930	2.8165
C4	1.8086	2.6554	2.6866		2.8698	1.0930	3.6641	1.0915	2.8165	1.0930
H5	2.4121	3.5801	1.0930	2.8698		2.6209	1.7873	3.8897	1.8034	3.1346
H6	2.4121	3.5801	2.8698	1.0930	2.6209		3.8897	1.7873	3.1346	1.8034
H7	2.3675	2.9222	1.0915	3.6641	1.7873	3.8897		4.5539	1.7872	3.8230
H8	2.3675	2.9222	3.6641	1.0915	3.8897	1.7873	4.5539		3.8230	1.7872
H9	2.4002	2.8294	1.0930	2.8165	1.8034	3.1346	1.7872	3.8230		2.5080
H10	2.4002	2.8294	2.8165	1.0930	3.1346	1.8034	3.8230	1.7872	2.5080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.013	S1	C3	H7	106.826
S1	C3	H9	109.127	S1	C4	H6	110.013
S1	C4	H8	106.826	S1	C4	H10	109.127
O2	S1	C3	107.105	O2	S1	C4	107.105
C3	S1	C4	95.931	H5	C3	H7	109.805
H5	C3	H9	111.178	H6	C4	H8	109.805
H6	C4	H10	111.178	H7	C3	H9	109.792
H8	C4	H10	109.792

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

using model chemistry: HSEh1PBE/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	0.342
2	O	-0.386
3	C	-0.497
4	C	-0.497
5	H	0.162
6	H	0.162
7	H	0.183
8	H	0.183
9	H	0.174
10	H	0.174

	x	y	z	Total
	2.159	-2.996	0.000	3.693
CHELPG
AIM
ESP

	x	y	z
x	5.847	-0.658	0.000
y	-0.658	6.509	0.000
z	0.000	0.000	7.247

<r²>	100.747
(<r²>)^1/2	10.037

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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