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	hartrees
Energy at 0K	-553.192542
Energy at 298.15K	-553.199525
HF Energy	-553.192542
Nuclear repulsion energy	185.107983

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	3181	1.78	93.54	0.71	0.83
2	A'	3175	3175	5.31	86.77	0.73	0.84
3	A'	3071	3071	4.88	284.39	0.00	0.00
4	A'	1481	1481	18.37	1.48	0.74	0.85
5	A'	1458	1458	4.36	11.11	0.71	0.83
6	A'	1340	1340	11.27	2.72	0.06	0.12
7	A'	1139	1139	147.30	8.95	0.53	0.69
8	A'	1031	1031	16.97	1.40	0.49	0.66
9	A'	965	965	5.82	2.71	0.73	0.84
10	A'	684	684	6.69	26.93	0.11	0.19
11	A'	380	380	8.08	1.38	0.43	0.60
12	A'	292	292	0.50	2.25	0.72	0.84
13	A'	241	241	0.51	0.10	0.63	0.78
14	A"	3180	3180	0.61	35.19	0.75	0.86
15	A"	3171	3171	0.01	8.28	0.75	0.86
16	A"	3070	3070	2.18	0.23	0.75	0.86
17	A"	1462	1462	0.06	11.71	0.75	0.86
18	A"	1444	1444	8.71	1.28	0.75	0.86
19	A"	1319	1319	1.52	0.26	0.75	0.86
20	A"	936	936	8.17	1.89	0.75	0.86
21	A"	896	896	3.39	0.02	0.75	0.86
22	A"	708	708	15.47	13.21	0.75	0.86
23	A"	326	326	10.55	3.30	0.75	0.86
24	A"	183	183	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.428	0.000
O2	-1.091	1.047	0.000
C3	0.258	-0.773	1.340
C4	0.258	-0.773	-1.340
H5	1.175	-1.360	1.315
H6	1.175	-1.360	-1.315
H7	0.200	-0.210	2.268
H8	0.200	-0.210	-2.268
H9	-0.621	-1.406	1.233
H10	-0.621	-1.406	-1.233

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4842	1.8002	1.8002	2.4016	2.4016	2.3571	2.3571	2.3789	2.3789
O2	1.4842		2.6324	2.6324	3.5576	3.5576	2.8967	2.8967	2.7852	2.7852
C3	1.8002	2.6324		2.6808	1.0887	2.8700	1.0872	3.6529	1.0888	2.7921
C4	1.8002	2.6324	2.6808		2.8700	1.0887	3.6529	1.0872	2.7921	1.0888
H5	2.4016	3.5576	1.0887	2.8700		2.6305	1.7837	3.8878	1.7988	3.1180
H6	2.4016	3.5576	2.8700	1.0887	2.6305		3.8878	1.7837	3.1180	1.7988
H7	2.3571	2.8967	1.0872	3.6529	1.7837	3.8878		4.5366	1.7827	3.7900
H8	2.3571	2.8967	3.6529	1.0872	3.8878	1.7837	4.5366		3.7900	1.7827
H9	2.3789	2.7852	1.0888	2.7921	1.7988	3.1180	1.7827	3.7900		2.4657
H10	2.3789	2.7852	2.7921	1.0888	3.1180	1.7988	3.7900	1.7827	2.4657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.024	S1	C3	H7	106.830
S1	C3	H9	108.330	S1	C4	H6	110.024
S1	C4	H8	106.830	S1	C4	H10	108.330
O2	S1	C3	106.147	O2	S1	C4	106.147
C3	S1	C4	96.248	H5	C3	H7	110.120
H5	C3	H9	111.396	H6	C4	H8	110.120
H6	C4	H10	111.396	H7	C3	H9	110.018
H8	C4	H10	110.018

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

using model chemistry: M06-2X/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	0.501
2	O	-0.583
3	C	-0.394
4	C	-0.394
5	H	0.131
6	H	0.131
7	H	0.161
8	H	0.161
9	H	0.144
10	H	0.144

	x	y	z	Total
	2.620	-3.156	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	6.494	-0.681	0.000
y	-0.681	7.100	0.000
z	0.000	0.000	7.932

<r²>	100.398
(<r²>)^1/2	10.020

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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