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	hartrees
Energy at 0K	-552.809351
Energy at 298.15K	-552.816042
HF Energy	-552.809351
Nuclear repulsion energy	180.598741

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'	3109	3065	3.90	110.73	0.70	0.82
2	A'	3099	3055	11.80	104.95	0.75	0.86
3	A'	2995	2952	6.19	221.13	0.00	0.00
4	A'	1458	1437	21.45	2.73	0.74	0.85
5	A'	1434	1413	3.41	27.40	0.72	0.84
6	A'	1313	1294	9.16	1.35	0.39	0.56
7	A'	1090	1074	106.09	8.05	0.35	0.52
8	A'	999	985	23.06	7.01	0.65	0.79
9	A'	936	923	8.41	8.95	0.72	0.84
10	A'	610	601	12.60	22.40	0.12	0.22
11	A'	350	345	5.62	1.60	0.27	0.43
12	A'	275	272	0.56	1.80	0.71	0.83
13	A'	223	220	0.39	0.08	0.51	0.68
14	A"	3109	3064	2.66	39.27	0.75	0.86
15	A"	3096	3052	0.05	8.50	0.75	0.86
16	A"	2993	2950	3.65	0.19	0.75	0.86
17	A"	1438	1418	0.30	33.62	0.75	0.86
18	A"	1420	1399	10.61	3.49	0.75	0.86
19	A"	1289	1270	1.92	2.28	0.75	0.86
20	A"	905	893	6.22	6.56	0.75	0.86
21	A"	868	856	2.92	1.23	0.75	0.86
22	A"	635	626	22.94	13.54	0.75	0.86
23	A"	284	280	5.21	3.51	0.75	0.86
24	A"	172	169	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.436	0.000
O2	-1.096	1.127	0.000
C3	0.258	-0.812	1.362
C4	0.258	-0.812	-1.362
H5	1.185	-1.408	1.326
H6	1.185	-1.408	-1.326
H7	0.212	-0.253	2.309
H8	0.212	-0.253	-2.309
H9	-0.630	-1.459	1.272
H10	-0.630	-1.459	-1.272

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5206	1.8475	1.8475	2.4527	2.4527	2.4099	2.4099	2.4482	2.4482
O2	1.5206		2.7298	2.7298	3.6590	3.6590	2.9913	2.9913	2.9189	2.9189
C3	1.8475	2.7298		2.7249	1.1024	2.9052	1.1007	3.7143	1.1022	2.8539
C4	1.8475	2.7298	2.7249		2.9052	1.1024	3.7143	1.1007	2.8539	1.1022
H5	2.4527	3.6590	1.1024	2.9052		2.6513	1.8024	3.9361	1.8166	3.1691
H6	2.4527	3.6590	2.9052	1.1024	2.6513		3.9361	1.8024	3.1691	1.8166
H7	2.4099	2.9913	1.1007	3.7143	1.8024	3.9361		4.6183	1.8000	3.8711
H8	2.4099	2.9913	3.7143	1.1007	3.9361	1.8024	4.6183		3.8711	1.8000
H9	2.4482	2.9189	1.1022	2.8539	1.8166	3.1691	1.8000	3.8711		2.5432
H10	2.4482	2.9189	2.8539	1.1022	3.1691	1.8166	3.8711	1.8000	2.5432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.902	S1	C3	H7	106.910
S1	C3	H9	109.584	S1	C4	H6	109.902
S1	C4	H8	106.910	S1	C4	H10	109.584
O2	S1	C3	107.891	O2	S1	C4	107.891
C3	S1	C4	95.029	H5	C3	H7	109.792
H5	C3	H9	110.970	H6	C4	H8	109.792
H6	C4	H10	110.970	H7	C3	H9	109.594
H8	C4	H10	109.594

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

using model chemistry: PBEPBE/6-31G*

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	0.702
2	O	-0.571
3	C	-0.667
4	C	-0.667
5	H	0.186
6	H	0.186
7	H	0.211
8	H	0.211
9	H	0.205
10	H	0.205

	x	y	z	Total
	2.199	-2.964	0.000	3.690
CHELPG
AIM
ESP

	x	y	z
x	5.794	-0.902	0.000
y	-0.902	6.572	0.000
z	0.000	0.000	7.165

<r²>	104.488
(<r²>)^1/2	10.222

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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