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	hartrees
Energy at 0K	-553.034563
Energy at 298.15K	-553.041500
HF Energy	-552.777460
Nuclear repulsion energy	184.303554

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'	3169	3169	3.46	94.69	0.70	0.82
2	A'	3160	3160	10.37	94.24	0.74	0.85
3	A'	3059	3059	7.64	287.90	0.00	0.00
4	A'	1489	1489	17.48	1.68	0.75	0.85
5	A'	1467	1467	4.19	12.20	0.71	0.83
6	A'	1347	1347	10.03	2.51	0.08	0.14
7	A'	1119	1119	128.29	10.59	0.47	0.64
8	A'	1032	1032	15.07	1.31	0.45	0.62
9	A'	963	963	7.50	3.05	0.70	0.82
10	A'	657	657	8.21	26.85	0.10	0.19
11	A'	376	376	6.87	1.68	0.40	0.57
12	A'	287	287	0.37	2.41	0.73	0.84
13	A'	234	234	0.45	0.11	0.65	0.79
14	A"	3168	3168	1.55	39.27	0.75	0.86
15	A"	3156	3156	0.05	9.22	0.75	0.86
16	A"	3057	3057	4.08	0.49	0.75	0.86
17	A"	1470	1470	0.02	13.00	0.75	0.86
18	A"	1453	1453	8.56	1.20	0.75	0.86
19	A"	1326	1326	1.43	0.20	0.75	0.86
20	A"	932	932	7.85	2.18	0.75	0.86
21	A"	896	896	1.96	0.01	0.75	0.86
22	A"	683	683	17.70	13.37	0.75	0.86
23	A"	321	321	9.01	3.51	0.75	0.86
24	A"	186	186	0.00	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.428	0.000
O2	-1.089	1.067	0.000
C3	0.257	-0.781	1.346
C4	0.257	-0.781	-1.346
H5	1.176	-1.363	1.323
H6	1.176	-1.363	-1.323
H7	0.198	-0.217	2.273
H8	0.198	-0.217	-2.273
H9	-0.618	-1.420	1.245
H10	-0.618	-1.420	-1.245

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4899	1.8091	1.8091	2.4090	2.4090	2.3630	2.3630	2.3936	2.3936
O2	1.4899		2.6528	2.6528	3.5758	3.5758	2.9101	2.9101	2.8206	2.8206
C3	1.8091	2.6528		2.6923	1.0884	2.8827	1.0865	3.6631	1.0882	2.8083
C4	1.8091	2.6528	2.6923		2.8827	1.0884	3.6631	1.0865	2.8083	1.0882
H5	2.4090	3.5758	1.0884	2.8827		2.6466	1.7812	3.8990	1.7968	3.1332
H6	2.4090	3.5758	2.8827	1.0884	2.6466		3.8990	1.7812	3.1332	1.7968
H7	2.3630	2.9101	1.0865	3.6631	1.7812	3.8990		4.5454	1.7809	3.8062
H8	2.3630	2.9101	3.6631	1.0865	3.8990	1.7812	4.5454		3.8062	1.7809
H9	2.3936	2.8206	1.0882	2.8083	1.7968	3.1332	1.7809	3.8062		2.4895
H10	2.3936	2.8206	2.8083	1.0882	3.1332	1.7968	3.8062	1.7809	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.983	S1	C3	H7	106.705
S1	C3	H9	108.848	S1	C4	H6	109.983
S1	C4	H8	106.705	S1	C4	H10	108.848
O2	S1	C3	106.651	O2	S1	C4	106.651
C3	S1	C4	96.161	H5	C3	H7	109.963
H5	C3	H9	111.278	H6	C4	H8	109.963
H6	C4	H10	111.278	H7	C3	H9	109.950
H8	C4	H10	109.950

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

using model chemistry: B2PLYP/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	0.506
2	O	-0.564
3	C	-0.310
4	C	-0.310
5	H	0.099
6	H	0.099
7	H	0.128
8	H	0.128
9	H	0.112
10	H	0.112

	x	y	z	Total
	2.457	-3.064	0.000	3.927
CHELPG
AIM
ESP

	x	y	z
x	6.579	-0.747	0.001
y	-0.747	7.260	-0.002
z	0.001	-0.002	8.030

<r²>	101.372
(<r²>)^1/2	10.068

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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