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	hartrees
Energy at 0K	-553.216369
Energy at 298.15K	-553.223178
HF Energy	-553.216369
Nuclear repulsion energy	182.943243

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'	3096	3056	5.78	94.00	0.71	0.83
2	A'	3086	3046	15.60	95.29	0.75	0.86
3	A'	2984	2946	10.05	320.07	0.00	0.00
4	A'	1450	1431	15.61	0.92	0.72	0.84
5	A'	1427	1409	3.72	8.91	0.70	0.82
6	A'	1301	1284	8.55	3.09	0.05	0.09
7	A'	1084	1070	134.83	15.62	0.40	0.57
8	A'	1000	987	13.14	0.41	0.57	0.72
9	A'	932	920	7.52	1.07	0.73	0.84
10	A'	605	598	10.20	26.75	0.15	0.26
11	A'	365	361	5.09	2.44	0.20	0.33
12	A'	283	279	0.26	3.66	0.72	0.84
13	A'	230	227	0.25	0.11	0.61	0.75
14	A"	3096	3055	2.95	40.27	0.75	0.86
15	A"	3081	3041	0.19	11.37	0.75	0.86
16	A"	2982	2944	6.66	2.37	0.75	0.86
17	A"	1430	1411	0.00	9.09	0.75	0.86
18	A"	1414	1395	8.00	0.77	0.75	0.86
19	A"	1279	1262	0.77	0.50	0.75	0.86
20	A"	904	892	7.35	0.43	0.75	0.86
21	A"	870	859	1.96	0.17	0.75	0.86
22	A"	632	623	18.41	14.89	0.75	0.86
23	A"	312	307	6.25	4.45	0.75	0.86
24	A"	181	179	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.432	0.000
O2	-1.089	1.083	0.000
C3	0.256	-0.792	1.358
C4	0.256	-0.792	-1.358
H5	1.180	-1.377	1.321
H6	1.180	-1.377	-1.321
H7	0.209	-0.224	2.289
H8	0.209	-0.224	-2.289
H9	-0.624	-1.433	1.259
H10	-0.624	-1.433	-1.259

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4949	1.8282	1.8282	2.4228	2.4228	2.3817	2.3817	2.4157	2.4157
O2	1.4949		2.6782	2.6782	3.5982	3.5982	2.9383	2.9383	2.8517	2.8517
C3	1.8282	2.6782		2.7164	1.0936	2.8940	1.0914	3.6915	1.0930	2.8348
C4	1.8282	2.6782	2.7164		2.8940	1.0936	3.6915	1.0914	2.8348	1.0930
H5	2.4228	3.5982	1.0936	2.8940		2.6430	1.7911	3.9125	1.8056	3.1491
H6	2.4228	3.5982	2.8940	1.0936	2.6430		3.9125	1.7911	3.1491	1.8056
H7	2.3817	2.9383	1.0914	3.6915	1.7911	3.9125		4.5781	1.7924	3.8396
H8	2.3817	2.9383	3.6915	1.0914	3.9125	1.7911	4.5781		3.8396	1.7924
H9	2.4157	2.8517	1.0930	2.8348	1.8056	3.1491	1.7924	3.8396		2.5185
H10	2.4157	2.8517	2.8348	1.0930	3.1491	1.8056	3.8396	1.7924	2.5185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.451	S1	C3	H7	106.583
S1	C3	H9	108.961	S1	C4	H6	109.451
S1	C4	H8	106.583	S1	C4	H10	108.961
O2	S1	C3	106.971	O2	S1	C4	106.971
C3	S1	C4	95.958	H5	C3	H7	110.111
H5	C3	H9	111.330	H6	C4	H8	110.111
H6	C4	H10	111.330	H7	C3	H9	110.278
H8	C4	H10	110.278

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.052
2	O	-0.407
3	C	-0.305
4	C	-0.305
5	H	0.160
6	H	0.160
7	H	0.153
8	H	0.153
9	H	0.169
10	H	0.169

	x	y	z	Total
	2.327	-3.061	0.000	3.845
CHELPG
AIM
ESP

	x	y	z
x	7.431	-0.748	0.000
y	-0.748	8.257	0.000
z	0.000	0.000	8.957

<r²>	102.679
(<r²>)^1/2	10.133

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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