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	hartrees
Energy at 0K	-553.149714
Energy at 298.15K	-553.156567
HF Energy	-553.149714
Nuclear repulsion energy	182.879380

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'	3161	3045	3.80	103.88	0.71	0.83
2	A'	3155	3039	10.39	104.31	0.74	0.85
3	A'	3048	2935	7.77	259.92	0.00	0.00
4	A'	1468	1414	25.05	1.89	0.72	0.84
5	A'	1446	1392	6.02	17.46	0.69	0.82
6	A'	1339	1289	13.12	1.23	0.12	0.21
7	A'	1089	1049	132.70	6.24	0.42	0.59
8	A'	1022	985	18.68	2.22	0.58	0.74
9	A'	959	924	11.66	4.01	0.71	0.83
10	A'	645	621	10.80	23.89	0.13	0.23
11	A'	363	349	8.30	2.32	0.47	0.64
12	A'	283	272	0.36	2.64	0.71	0.83
13	A'	226	218	0.53	0.12	0.56	0.72
14	A"	3160	3043	1.67	43.67	0.75	0.86
15	A"	3152	3035	0.03	9.17	0.75	0.86
16	A"	3046	2934	4.76	0.46	0.75	0.86
17	A"	1450	1397	0.10	21.26	0.75	0.86
18	A"	1431	1378	11.40	2.15	0.75	0.86
19	A"	1313	1265	4.02	0.31	0.75	0.86
20	A"	927	893	8.28	3.39	0.75	0.86
21	A"	888	855	2.23	0.51	0.75	0.86
22	A"	671	647	21.01	15.02	0.75	0.86
23	A"	309	297	9.45	4.01	0.75	0.86
24	A"	173	166	0.01	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.260	0.430	0.000
O2	-1.098	1.077	0.000
C3	0.260	-0.788	1.357
C4	0.260	-0.788	-1.357
H5	1.169	-1.391	1.324
H6	1.169	-1.391	-1.324
H7	0.224	-0.220	2.287
H8	0.224	-0.220	-2.287
H9	-0.634	-1.409	1.273
H10	-0.634	-1.409	-1.273

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5042	1.8232	1.8232	2.4283	2.4283	2.3775	2.3775	2.4084	2.4084
O2	1.5042		2.6765	2.6765	3.6039	3.6039	2.9430	2.9430	2.8317	2.8317
C3	1.8232	2.6765		2.7137	1.0921	2.8948	1.0904	3.6879	1.0918	2.8458
C4	1.8232	2.6765	2.7137		2.8948	1.0921	3.6879	1.0904	2.8458	1.0918
H5	2.4283	3.6039	1.0921	2.8948		2.6486	1.7864	3.9121	1.8045	3.1619
H6	2.4283	3.6039	2.8948	1.0921	2.6486		3.9121	1.7864	3.1619	1.8045
H7	2.3775	2.9430	1.0904	3.6879	1.7864	3.9121		4.5736	1.7835	3.8498
H8	2.3775	2.9430	3.6879	1.0904	3.9121	1.7864	4.5736		3.8498	1.7835
H9	2.4084	2.8317	1.0918	2.8458	1.8045	3.1619	1.7835	3.8498		2.5451
H10	2.4084	2.8317	2.8458	1.0918	3.1619	1.8045	3.8498	1.7835	2.5451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.277	S1	C3	H7	106.657
S1	C3	H9	108.825	S1	C4	H6	110.277
S1	C4	H8	106.657	S1	C4	H10	108.825
O2	S1	C3	106.712	O2	S1	C4	106.712
C3	S1	C4	96.185	H5	C3	H7	109.874
H5	C3	H9	111.446	H6	C4	H8	109.874
H6	C4	H10	111.446	H7	C3	H9	109.638
H8	C4	H10	109.638

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

using model chemistry: B3PW91/6-311G**

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	0.624
2	O	-0.585
3	C	-0.508
4	C	-0.508
5	H	0.152
6	H	0.152
7	H	0.174
8	H	0.174
9	H	0.163
10	H	0.163

	x	y	z	Total
	2.695	-3.192	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	5.979	-0.746	0.000
y	-0.746	6.830	0.000
z	0.000	0.000	7.515

<r²>	102.553
(<r²>)^1/2	10.127

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

using model chemistry: B3PW91/6-311G**

States and conformations

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