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	hartrees
Energy at 0K	-552.971294
Energy at 298.15K	-552.978241
HF Energy	-552.971294
Nuclear repulsion energy	185.052211

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'	3168	3168	2.69	95.94	0.71	0.83
2	A'	3160	3160	7.96	93.36	0.74	0.85
3	A'	3054	3054	5.85	296.44	0.00	0.00
4	A'	1468	1468	19.10	1.66	0.75	0.86
5	A'	1446	1446	4.69	12.11	0.71	0.83
6	A'	1330	1330	14.63	1.63	0.10	0.17
7	A'	1150	1150	141.65	9.83	0.50	0.67
8	A'	1024	1024	16.82	1.18	0.45	0.62
9	A'	957	957	5.48	2.47	0.72	0.84
10	A'	673	673	7.34	22.64	0.11	0.20
11	A'	376	376	6.51	1.43	0.40	0.58
12	A'	286	286	0.46	2.26	0.71	0.83
13	A'	233	233	0.41	0.11	0.66	0.79
14	A"	3167	3167	0.86	39.63	0.75	0.86
15	A"	3157	3157	0.06	9.77	0.75	0.86
16	A"	3053	3053	2.91	0.55	0.75	0.86
17	A"	1449	1449	0.02	12.75	0.75	0.86
18	A"	1431	1431	9.80	1.16	0.75	0.86
19	A"	1309	1309	3.36	0.05	0.75	0.86
20	A"	926	926	10.35	2.06	0.75	0.86
21	A"	884	884	3.00	0.02	0.75	0.86
22	A"	698	698	16.70	11.29	0.75	0.86
23	A"	324	324	9.05	3.14	0.75	0.86
24	A"	188	188	0.00	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.255	0.423	0.000
O2	-1.081	1.064	0.000
C3	0.255	-0.776	1.341
C4	0.255	-0.776	-1.341
H5	1.177	-1.358	1.321
H6	1.177	-1.358	-1.321
H7	0.197	-0.208	2.269
H8	0.197	-0.208	-2.269
H9	-0.621	-1.419	1.245
H10	-0.621	-1.419	-1.245

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4813	1.7990	1.7990	2.4017	2.4017	2.3559	2.3559	2.3895	2.3895
O2	1.4813		2.6395	2.6395	3.5648	3.5648	2.8983	2.8983	2.8153	2.8153
C3	1.7990	2.6395		2.6829	1.0907	2.8774	1.0892	3.6554	1.0907	2.8054
C4	1.7990	2.6395	2.6829		2.8774	1.0907	3.6554	1.0892	2.8054	1.0907
H5	2.4017	3.5648	1.0907	2.8774		2.6425	1.7835	3.8953	1.8002	3.1338
H6	2.4017	3.5648	2.8774	1.0907	2.6425		3.8953	1.7835	3.1338	1.8002
H7	2.3559	2.8983	1.0892	3.6554	1.7835	3.8953		4.5383	1.7845	3.8059
H8	2.3559	2.8983	3.6554	1.0892	3.8953	1.7835	4.5383		3.8059	1.7845
H9	2.3895	2.8153	1.0907	2.8054	1.8002	3.1338	1.7845	3.8059		2.4900
H10	2.3895	2.8153	2.8054	1.0907	3.1338	1.8002	3.8059	1.7845	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.997	S1	C3	H7	106.727
S1	C3	H9	109.089	S1	C4	H6	109.997
S1	C4	H8	106.727	S1	C4	H10	109.089
O2	S1	C3	106.753	O2	S1	C4	106.753
C3	S1	C4	96.434	H5	C3	H7	109.799
H5	C3	H9	111.224	H6	C4	H8	109.799
H6	C4	H10	111.224	H7	C3	H9	109.898
H8	C4	H10	109.898

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

using model chemistry: PBE1PBE/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	0.455
2	O	-0.545
3	C	-0.296
4	C	-0.296
5	H	0.102
6	H	0.102
7	H	0.128
8	H	0.128
9	H	0.112
10	H	0.112

	x	y	z	Total
	2.414	-3.116	0.000	3.941
CHELPG
AIM
ESP

	x	y	z
x	6.519	-0.691	0.000
y	-0.691	7.202	0.000
z	0.000	0.000	8.003

<r²>	100.487
(<r²>)^1/2	10.024

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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