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	hartrees
Energy at 0K	-552.889528
Energy at 298.15K	-552.896440
HF Energy	-552.889528
Nuclear repulsion energy	183.136997

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'	3194	3048	2.53	106.82	0.70	0.82
2	A'	3185	3039	8.55	101.14	0.75	0.85
3	A'	3073	2932	5.38	219.52	0.00	0.00
4	A'	1487	1419	23.40	2.88	0.74	0.85
5	A'	1463	1396	3.67	25.23	0.72	0.84
6	A'	1358	1296	11.86	0.71	0.58	0.73
7	A'	1132	1080	121.88	7.25	0.42	0.59
8	A'	1037	990	23.73	5.98	0.61	0.76
9	A'	974	929	9.28	7.41	0.74	0.85
10	A'	670	640	9.18	24.24	0.12	0.22
11	A'	366	349	7.59	1.25	0.27	0.43
12	A'	289	276	0.74	1.54	0.71	0.83
13	A'	236	225	0.50	0.07	0.52	0.68
14	A"	3194	3048	1.38	39.31	0.75	0.86
15	A"	3182	3036	0.03	7.88	0.75	0.86
16	A"	3071	2931	2.95	0.08	0.75	0.86
17	A"	1467	1400	0.59	30.76	0.75	0.86
18	A"	1448	1382	11.36	3.90	0.75	0.86
19	A"	1334	1273	3.66	1.45	0.75	0.86
20	A"	942	899	7.87	5.68	0.75	0.86
21	A"	900	859	3.11	0.86	0.75	0.86
22	A"	699	667	20.04	14.25	0.75	0.86
23	A"	303	289	7.71	3.11	0.75	0.86
24	A"	183	175	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.425	0.000
O2	-1.088	1.098	0.000
C3	0.257	-0.791	1.348
C4	0.257	-0.791	-1.348
H5	1.175	-1.383	1.319
H6	1.175	-1.383	-1.319
H7	0.208	-0.232	2.284
H8	0.208	-0.232	-2.284
H9	-0.624	-1.432	1.261
H10	-0.624	-1.432	-1.261

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5036	1.8154	1.8154	2.4194	2.4194	2.3772	2.3772	2.4120	2.4120
O2	1.5036		2.6820	2.6820	3.6081	3.6081	2.9437	2.9437	2.8652	2.8652
C3	1.8154	2.6820		2.6959	1.0932	2.8826	1.0915	3.6751	1.0932	2.8279
C4	1.8154	2.6820	2.6959		2.8826	1.0932	3.6751	1.0915	2.8279	1.0932
H5	2.4194	3.6081	1.0932	2.8826		2.6390	1.7862	3.9046	1.8014	3.1469
H6	2.4194	3.6081	2.8826	1.0932	2.6390		3.9046	1.7862	3.1469	1.8014
H7	2.3772	2.9437	1.0915	3.6751	1.7862	3.9046		4.5681	1.7833	3.8348
H8	2.3772	2.9437	3.6751	1.0915	3.9046	1.7862	4.5681		3.8348	1.7833
H9	2.4120	2.8652	1.0932	2.8279	1.8014	3.1469	1.7833	3.8348		2.5230
H10	2.4120	2.8652	2.8279	1.0932	3.1469	1.8014	3.8348	1.7833	2.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.075	S1	C3	H7	107.076
S1	C3	H9	109.531	S1	C4	H6	110.075
S1	C4	H8	107.076	S1	C4	H10	109.531
O2	S1	C3	107.445	O2	S1	C4	107.445
C3	S1	C4	95.888	H5	C3	H7	109.692
H5	C3	H9	110.954	H6	C4	H8	109.692
H6	C4	H10	110.954	H7	C3	H9	109.429
H8	C4	H10	109.429

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

using model chemistry: HSEh1PBE/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	0.764
2	O	-0.633
3	C	-0.586
4	C	-0.586
5	H	0.158
6	H	0.158
7	H	0.185
8	H	0.185
9	H	0.178
10	H	0.178

	x	y	z	Total
	2.430	-3.142	0.000	3.972
CHELPG
AIM
ESP

	x	y	z
x	5.655	-0.810	0.000
y	-0.810	6.287	0.000
z	0.000	0.000	6.929

<r²>	102.055
(<r²>)^1/2	10.102

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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