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	hartrees
Energy at 0K	-553.300404
Energy at 298.15K	-553.307243
HF Energy	-553.300404
Nuclear repulsion energy	182.802210

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'	3142	3038	4.12	97.31	0.69	0.82
2	A'	3136	3031	12.56	99.52	0.75	0.86
3	A'	3039	2937	8.08	284.30	0.00	0.00
4	A'	1477	1428	16.45	1.59	0.75	0.86
5	A'	1456	1407	4.15	13.26	0.70	0.82
6	A'	1333	1288	8.52	1.84	0.11	0.19
7	A'	1097	1061	120.19	8.10	0.49	0.66
8	A'	1022	988	14.89	1.04	0.44	0.61
9	A'	955	923	8.56	2.89	0.70	0.83
10	A'	626	605	9.30	27.61	0.11	0.20
11	A'	366	354	6.51	2.15	0.39	0.56
12	A'	279	270	0.37	2.79	0.72	0.83
13	A'	218	211	0.60	0.08	0.41	0.59
14	A"	3142	3037	1.82	42.20	0.75	0.86
15	A"	3131	3027	0.08	10.48	0.75	0.86
16	A"	3036	2935	4.67	0.68	0.75	0.86
17	A"	1460	1411	0.00	14.80	0.75	0.86
18	A"	1443	1395	7.97	1.25	0.75	0.86
19	A"	1312	1268	0.98	0.06	0.75	0.86
20	A"	926	895	6.71	1.88	0.75	0.86
21	A"	890	861	1.92	0.03	0.75	0.86
22	A"	654	632	18.85	14.50	0.75	0.86
23	A"	314	303	8.74	3.92	0.75	0.86
24	A"	175	169	0.00	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.260	0.432	0.000
O2	-1.100	1.068	0.000
C3	0.260	-0.786	1.365
C4	0.260	-0.786	-1.365
H5	1.179	-1.370	1.344
H6	1.179	-1.370	-1.344
H7	0.202	-0.214	2.288
H8	0.202	-0.214	-2.288
H9	-0.618	-1.423	1.266
H10	-0.618	-1.423	-1.266

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5008	1.8293	1.8293	2.4289	2.4289	2.3777	2.3777	2.4107	2.4107
O2	1.5008		2.6737	2.6737	3.5978	3.5978	2.9276	2.9276	2.8350	2.8350
C3	1.8293	2.6737		2.7296	1.0893	2.9197	1.0875	3.6974	1.0888	2.8452
C4	1.8293	2.6737	2.7296		2.9197	1.0893	3.6974	1.0875	2.8452	1.0888
H5	2.4289	3.5978	1.0893	2.9197		2.6884	1.7837	3.9347	1.7997	3.1692
H6	2.4289	3.5978	2.9197	1.0893	2.6884		3.9347	1.7837	3.1692	1.7997
H7	2.3777	2.9276	1.0875	3.6974	1.7837	3.9347		4.5752	1.7828	3.8419
H8	2.3777	2.9276	3.6974	1.0875	3.9347	1.7837	4.5752		3.8419	1.7828
H9	2.4107	2.8350	1.0888	2.8452	1.7997	3.1692	1.7828	3.8419		2.5314
H10	2.4107	2.8350	2.8452	1.0888	3.1692	1.7997	3.8419	1.7828	2.5314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.054	S1	C3	H7	106.417
S1	C3	H9	108.738	S1	C4	H6	110.054
S1	C4	H8	106.417	S1	C4	H10	108.738
O2	S1	C3	106.396	O2	S1	C4	106.396
C3	S1	C4	96.500	H5	C3	H7	110.054
H5	C3	H9	111.433	H6	C4	H8	110.054
H6	C4	H10	111.433	H7	C3	H9	110.010
H8	C4	H10	110.010

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.511
2	O	-0.552
3	C	-0.298
4	C	-0.298
5	H	0.090
6	H	0.090
7	H	0.120
8	H	0.120
9	H	0.108
10	H	0.108

	x	y	z	Total
	2.513	-2.998	0.000	3.912
CHELPG
AIM
ESP

	x	y	z
x	6.466	-0.724	0.000
y	-0.724	7.309	0.000
z	0.000	0.000	8.201

<r²>	102.726
(<r²>)^1/2	10.135

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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