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	hartrees
Energy at 0K	-552.925247
Energy at 298.15K	-552.931951
HF Energy	-552.925247
Nuclear repulsion energy	181.711240

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'	3085	3050	2.74	93.09	0.71	0.83
2	A'	3076	3041	8.43	98.63	0.75	0.86
3	A'	2974	2940	7.16	358.14	0.00	0.00
4	A'	1420	1404	17.39	0.87	0.72	0.83
5	A'	1398	1383	4.41	9.12	0.67	0.81
6	A'	1267	1253	10.20	2.44	0.06	0.12
7	A'	1061	1049	128.77	17.39	0.35	0.51
8	A'	980	969	13.28	0.62	0.53	0.69
9	A'	912	901	6.27	0.82	0.72	0.84
10	A'	607	600	10.92	26.21	0.15	0.26
11	A'	351	347	5.16	2.46	0.19	0.31
12	A'	269	266	0.28	4.02	0.70	0.82
13	A'	215	213	0.22	0.12	0.65	0.79
14	A"	3085	3050	0.76	40.19	0.75	0.86
15	A"	3072	3038	0.08	12.21	0.75	0.86
16	A"	2972	2939	3.46	2.72	0.75	0.86
17	A"	1401	1385	0.00	9.16	0.75	0.86
18	A"	1384	1369	8.98	0.58	0.75	0.86
19	A"	1246	1232	1.62	0.29	0.75	0.86
20	A"	885	875	6.83	0.55	0.75	0.86
21	A"	851	841	2.28	0.17	0.75	0.86
22	A"	631	624	17.93	14.67	0.75	0.86
23	A"	300	297	6.30	4.29	0.75	0.86
24	A"	173	171	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.434	0.000
O2	-1.108	1.085	0.000
C3	0.261	-0.795	1.365
C4	0.261	-0.795	-1.365
H5	1.188	-1.381	1.332
H6	1.188	-1.381	-1.332
H7	0.210	-0.221	2.297
H8	0.210	-0.221	-2.297
H9	-0.624	-1.435	1.262
H10	-0.624	-1.435	-1.262

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5156	1.8360	1.8360	2.4347	2.4347	2.3888	2.3888	2.4226	2.4226
O2	1.5156		2.6958	2.6958	3.6230	3.6230	2.9522	2.9522	2.8595	2.8595
C3	1.8360	2.6958		2.7292	1.0977	2.9113	1.0957	3.7064	1.0973	2.8449
C4	1.8360	2.6958	2.7292		2.9113	1.0977	3.7064	1.0957	2.8449	1.0973
H5	2.4347	3.6230	1.0977	2.9113		2.6640	1.7984	3.9334	1.8144	3.1650
H6	2.4347	3.6230	2.9113	1.0977	2.6640		3.9334	1.7984	3.1650	1.8144
H7	2.3888	2.9522	1.0957	3.7064	1.7984	3.9334		4.5935	1.7999	3.8517
H8	2.3888	2.9522	3.7064	1.0957	3.9334	1.7984	4.5935		3.8517	1.7999
H9	2.4226	2.8595	1.0973	2.8449	1.8144	3.1650	1.7999	3.8517		2.5244
H10	2.4226	2.8595	2.8449	1.0973	3.1650	1.8144	3.8517	1.7999	2.5244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.599	S1	C3	H7	106.384
S1	C3	H9	108.734	S1	C4	H6	109.599
S1	C4	H8	106.384	S1	C4	H10	108.734
O2	S1	C3	106.699	O2	S1	C4	106.699
C3	S1	C4	96.020	H5	C3	H7	110.153
H5	C3	H9	111.505	H6	C4	H8	110.153
H6	C4	H10	111.505	H7	C3	H9	110.321
H8	C4	H10	110.321

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

using model chemistry: PBEPBEultrafine/aug-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	0.792
2	O	-0.829
3	C	-0.548
4	C	-0.548
5	H	0.217
6	H	0.217
7	H	0.170
8	H	0.170
9	H	0.180
10	H	0.180

	x	y	z	Total
	2.422	-3.067	0.000	3.908
CHELPG
AIM
ESP

	x	y	z
x	7.752	-0.786	0.000
y	-0.786	8.589	0.000
z	0.000	0.000	9.293

<r²>	103.755
(<r²>)^1/2	10.186

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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