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	hartrees
Energy at 0K	-553.251395
Energy at 298.15K	-553.258219
HF Energy	-553.251395
Nuclear repulsion energy	182.018788

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'	3148	3042	6.85	106.62	0.71	0.83
2	A'	3142	3036	18.40	109.42	0.75	0.86
3	A'	3044	2941	10.58	239.48	0.00	0.00
4	A'	1493	1443	24.84	1.48	0.71	0.83
5	A'	1469	1420	5.02	19.91	0.70	0.82
6	A'	1361	1315	11.80	1.70	0.12	0.21
7	A'	1071	1035	121.18	5.82	0.38	0.55
8	A'	1034	1000	19.42	2.33	0.60	0.75
9	A'	965	933	18.48	5.10	0.68	0.81
10	A'	625	604	11.12	26.38	0.13	0.23
11	A'	362	349	8.55	2.62	0.45	0.62
12	A'	283	274	0.32	2.87	0.71	0.83
13	A'	224	217	0.59	0.12	0.53	0.69
14	A"	3147	3041	4.04	45.63	0.75	0.86
15	A"	3137	3031	0.04	9.69	0.75	0.86
16	A"	3041	2938	7.50	0.37	0.75	0.86
17	A"	1475	1425	0.05	24.41	0.75	0.86
18	A"	1455	1406	11.08	1.80	0.75	0.86
19	A"	1335	1290	3.44	0.33	0.75	0.86
20	A"	939	907	6.26	3.78	0.75	0.86
21	A"	902	872	1.95	0.52	0.75	0.86
22	A"	652	630	21.45	16.72	0.75	0.86
23	A"	304	294	9.27	4.30	0.75	0.86
24	A"	175	169	0.01	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.434	0.000
O2	-1.103	1.081	0.000
C3	0.261	-0.793	1.366
C4	0.261	-0.793	-1.366
H5	1.166	-1.402	1.332
H6	1.166	-1.402	-1.332
H7	0.229	-0.227	2.296
H8	0.229	-0.227	-2.296
H9	-0.635	-1.410	1.284
H10	-0.635	-1.410	-1.284

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5093	1.8361	1.8361	2.4422	2.4422	2.3900	2.3900	2.4191	2.4191
O2	1.5093		2.6904	2.6904	3.6177	3.6177	2.9598	2.9598	2.8414	2.8414
C3	1.8361	2.6904		2.7315	1.0914	2.9101	1.0896	3.7058	1.0910	2.8644
C4	1.8361	2.6904	2.7315		2.9101	1.0914	3.7058	1.0896	2.8644	1.0910
H5	2.4422	3.6177	1.0914	2.9101		2.6642	1.7851	3.9272	1.8023	3.1764
H6	2.4422	3.6177	2.9101	1.0914	2.6642		3.9272	1.7851	3.1764	1.8023
H7	2.3900	2.9598	1.0896	3.7058	1.7851	3.9272		4.5929	1.7809	3.8685
H8	2.3900	2.9598	3.7058	1.0896	3.9272	1.7851	4.5929		3.8685	1.7809
H9	2.4191	2.8414	1.0910	2.8644	1.8023	3.1764	1.7809	3.8685		2.5679
H10	2.4191	2.8414	2.8644	1.0910	3.1764	1.8023	3.8685	1.7809	2.5679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.468	S1	C3	H7	106.752
S1	C3	H9	108.791	S1	C4	H6	110.468
S1	C4	H8	106.752	S1	C4	H10	108.791
O2	S1	C3	106.657	O2	S1	C4	106.657
C3	S1	C4	96.116	H5	C3	H7	109.861
H5	C3	H9	111.344	H6	C4	H8	109.861
H6	C4	H10	111.344	H7	C3	H9	109.509
H8	C4	H10	109.509

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

using model chemistry: B3LYPultrafine/6-311G*

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	0.701
2	O	-0.585
3	C	-0.787
4	C	-0.787
5	H	0.231
6	H	0.231
7	H	0.256
8	H	0.256
9	H	0.243
10	H	0.243

	x	y	z	Total
	2.713	-3.140	0.000	4.149
CHELPG
AIM
ESP

	x	y	z
x	5.976	-0.756	0.000
y	-0.756	6.884	0.000
z	0.000	0.000	7.561

<r²>	103.684
(<r²>)^1/2	10.183

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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