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	hartrees
Energy at 0K	-553.087120
Energy at 298.15K	-553.093926
HF Energy	-553.087120
Nuclear repulsion energy	182.648359

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'	3193	3193	1.62	116.54	0.72	0.84
2	A'	3189	3189	3.94	108.96	0.73	0.84
3	A'	3068	3068	6.34	255.12	0.00	0.01
4	A'	1452	1452	19.88	2.32	0.75	0.86
5	A'	1426	1426	5.77	19.12	0.72	0.84
6	A'	1307	1307	10.24	1.12	0.13	0.23
7	A'	1075	1075	111.33	6.81	0.55	0.71
8	A'	1014	1014	18.24	2.94	0.52	0.68
9	A'	943	943	6.69	4.41	0.75	0.86
10	A'	669	669	7.94	29.70	0.11	0.20
11	A'	354	354	7.32	1.64	0.47	0.64
12	A'	279	279	0.95	2.41	0.74	0.85
13	A'	221	221	1.07	0.04	0.23	0.38
14	A"	3193	3193	0.24	47.21	0.75	0.86
15	A"	3186	3186	0.00	8.30	0.75	0.86
16	A"	3068	3068	4.04	0.48	0.75	0.86
17	A"	1433	1433	0.20	24.29	0.75	0.86
18	A"	1411	1411	9.45	3.06	0.75	0.86
19	A"	1280	1280	1.19	0.05	0.75	0.86
20	A"	911	911	5.63	3.08	0.75	0.86
21	A"	878	878	4.35	0.05	0.75	0.86
22	A"	692	692	17.92	16.40	0.75	0.86
23	A"	300	300	9.88	3.89	0.75	0.86
24	A"	162	162	0.00	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.268	0.437	0.000
O2	-1.127	1.041	0.000
C3	0.268	-0.779	1.354
C4	0.268	-0.779	-1.354
H5	1.185	-1.382	1.336
H6	1.185	-1.382	-1.336
H7	0.206	-0.204	2.286
H8	0.206	-0.204	-2.286
H9	-0.632	-1.399	1.238
H10	-0.632	-1.399	-1.238

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5202	1.8198	1.8198	2.4365	2.4365	2.3748	2.3748	2.3899	2.3899
O2	1.5202		2.6628	2.6628	3.6060	3.6060	2.9242	2.9242	2.7799	2.7799
C3	1.8198	2.6628		2.7072	1.0982	2.9047	1.0968	3.6849	1.0983	2.8123
C4	1.8198	2.6628	2.7072		2.9047	1.0982	3.6849	1.0968	2.8123	1.0983
H5	2.4365	3.6060	1.0982	2.9047		2.6712	1.8028	3.9321	1.8197	3.1504
H6	2.4365	3.6060	2.9047	1.0982	2.6712		3.9321	1.8028	3.1504	1.8197
H7	2.3748	2.9242	1.0968	3.6849	1.8028	3.9321		4.5713	1.7957	3.8135
H8	2.3748	2.9242	3.6849	1.0968	3.9321	1.8028	4.5713		3.8135	1.7957
H9	2.3899	2.7799	1.0983	2.8123	1.8197	3.1504	1.7957	3.8135		2.4760
H10	2.3899	2.7799	2.8123	1.0983	3.1504	1.8197	3.8135	1.7957	2.4760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.791	S1	C3	H7	106.372
S1	C3	H9	107.379	S1	C4	H6	110.791
S1	C4	H8	106.372	S1	C4	H10	107.379
O2	S1	C3	105.382	O2	S1	C4	105.382
C3	S1	C4	96.117	H5	C3	H7	110.443
H5	C3	H9	111.882	H6	C4	H8	110.443
H6	C4	H10	111.882	H7	C3	H9	109.782
H8	C4	H10	109.782

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

using model chemistry: M06-2X/cc-pVDZ

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	0.516
2	O	-0.579
3	C	-0.208
4	C	-0.208
5	H	0.067
6	H	0.067
7	H	0.090
8	H	0.090
9	H	0.083
10	H	0.083

	x	y	z	Total
	2.782	-2.931	0.000	4.042
CHELPG
AIM
ESP

	x	y	z
x	5.747	-0.826	0.000
y	-0.826	6.425	0.000
z	0.000	0.000	7.430

<r²>	102.055
(<r²>)^1/2	10.102

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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