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	hartrees
Energy at 0K	-553.238963
Energy at 298.15K	-553.245961
HF Energy	-553.238963
Nuclear repulsion energy	185.052220

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	3031	2.83	95.64	0.71	0.83
2	A'	3165	3023	9.15	93.83	0.74	0.85
3	A'	3059	2922	6.31	289.91	0.00	0.00
4	A'	1483	1417	19.58	1.44	0.74	0.85
5	A'	1460	1395	4.66	11.91	0.72	0.84
6	A'	1351	1290	13.93	2.40	0.07	0.14
7	A'	1167	1115	150.64	9.31	0.50	0.67
8	A'	1035	988	17.68	1.44	0.47	0.64
9	A'	969	926	5.33	2.45	0.72	0.84
10	A'	674	643	7.49	24.87	0.11	0.19
11	A'	386	369	7.30	1.44	0.43	0.60
12	A'	297	283	0.43	2.13	0.72	0.84
13	A'	237	227	0.49	0.12	0.68	0.81
14	A"	3172	3029	1.27	38.05	0.75	0.86
15	A"	3162	3020	0.07	8.95	0.75	0.86
16	A"	3058	2921	3.48	0.28	0.75	0.86
17	A"	1463	1398	0.06	12.37	0.75	0.86
18	A"	1447	1382	10.00	1.16	0.75	0.86
19	A"	1330	1271	2.82	0.19	0.75	0.86
20	A"	937	895	9.42	1.98	0.75	0.86
21	A"	898	858	2.63	0.01	0.75	0.86
22	A"	699	667	16.77	12.07	0.75	0.86
23	A"	332	318	9.66	3.19	0.75	0.86
24	A"	185	177	0.00	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.424	0.000
O2	-1.078	1.063	0.000
C3	0.254	-0.776	1.344
C4	0.254	-0.776	-1.344
H5	1.173	-1.361	1.320
H6	1.173	-1.361	-1.320
H7	0.200	-0.211	2.272
H8	0.200	-0.211	-2.272
H9	-0.621	-1.417	1.249
H10	-0.621	-1.417	-1.249

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4779	1.8019	1.8019	2.4027	2.4027	2.3592	2.3592	2.3913	2.3913
O2	1.4779		2.6393	2.6393	3.5621	3.5621	2.9015	2.9015	2.8147	2.8147
C3	1.8019	2.6393		2.6875	1.0895	2.8777	1.0878	3.6596	1.0894	2.8109
C4	1.8019	2.6393	2.6875		2.8777	1.0895	3.6596	1.0878	2.8109	1.0894
H5	2.4027	3.5621	1.0895	2.8777		2.6396	1.7818	3.8944	1.7971	3.1344
H6	2.4027	3.5621	2.8777	1.0895	2.6396		3.8944	1.7818	3.1344	1.7971
H7	2.3592	2.9015	1.0878	3.6596	1.7818	3.8944		4.5430	1.7822	3.8113
H8	2.3592	2.9015	3.6596	1.0878	3.8944	1.7818	4.5430		3.8113	1.7822
H9	2.3913	2.8147	1.0894	2.8109	1.7971	3.1344	1.7822	3.8113		2.4984
H10	2.3913	2.8147	2.8109	1.0894	3.1344	1.7971	3.8113	1.7822	2.4984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.943	S1	C3	H7	106.842
S1	C3	H9	109.103	S1	C4	H6	109.943
S1	C4	H8	106.842	S1	C4	H10	109.103
O2	S1	C3	106.746	O2	S1	C4	106.746
C3	S1	C4	96.446	H5	C3	H7	109.841
H5	C3	H9	111.135	H6	C4	H8	109.841
H6	C4	H10	111.135	H7	C3	H9	109.879
H8	C4	H10	109.879

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.474
2	O	-0.568
3	C	-0.285
4	C	-0.285
5	H	0.099
6	H	0.099
7	H	0.125
8	H	0.125
9	H	0.108
10	H	0.108

	x	y	z	Total
	2.470	-3.166	0.000	4.016
CHELPG
AIM
ESP

	x	y	z
x	6.497	-0.685	0.000
y	-0.685	7.126	0.000
z	0.000	0.000	7.893

<r²>	100.516
(<r²>)^1/2	10.026

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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