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	hartrees
Energy at 0K	-553.225688
Energy at 298.15K	-553.232295
HF Energy	-553.225688
Nuclear repulsion energy	180.092281

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'	3070	3070	4.46	91.23	0.71	0.83
2	A'	3060	3060	12.80	102.96	0.75	0.86
3	A'	2969	2969	9.25	347.74	0.00	0.00
4	A'	1439	1439	15.15	0.86	0.71	0.83
5	A'	1419	1419	4.01	9.27	0.68	0.81
6	A'	1283	1283	5.67	3.93	0.05	0.10
7	A'	1027	1027	120.82	17.47	0.32	0.48
8	A'	984	984	13.82	0.60	0.40	0.57
9	A'	914	914	13.49	1.59	0.65	0.79
10	A'	566	566	12.00	31.68	0.14	0.25
11	A'	348	348	5.26	3.38	0.19	0.31
12	A'	265	265	0.21	4.45	0.69	0.82
13	A'	207	207	0.24	0.13	0.66	0.80
14	A"	3070	3070	1.69	40.97	0.75	0.86
15	A"	3056	3056	0.21	13.52	0.75	0.86
16	A"	2967	2967	5.14	2.67	0.75	0.86
17	A"	1423	1423	0.00	9.20	0.75	0.86
18	A"	1407	1407	7.59	0.65	0.75	0.86
19	A"	1263	1263	0.20	0.77	0.75	0.86
20	A"	891	891	5.11	0.48	0.75	0.86
21	A"	860	860	1.28	0.17	0.75	0.86
22	A"	593	593	18.84	18.53	0.75	0.86
23	A"	297	297	6.05	5.08	0.75	0.86
24	A"	168	168	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.262	0.438	0.000
O2	-1.113	1.094	0.000
C3	0.262	-0.804	1.387
C4	0.262	-0.804	-1.387
H5	1.188	-1.389	1.354
H6	1.188	-1.389	-1.354
H7	0.213	-0.225	2.313
H8	0.213	-0.225	-2.313
H9	-0.621	-1.443	1.289
H10	-0.621	-1.443	-1.289

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5240	1.8619	1.8619	2.4546	2.4546	2.4071	2.4071	2.4448	2.4448
O2	1.5240		2.7240	2.7240	3.6458	3.6458	2.9751	2.9751	2.8881	2.8881
C3	1.8619	2.7240		2.7747	1.0953	2.9517	1.0931	3.7461	1.0944	2.8895
C4	1.8619	2.7240	2.7747		2.9517	1.0953	3.7461	1.0931	2.8895	1.0944
H5	2.4546	3.6458	1.0953	2.9517		2.7076	1.7958	3.9689	1.8105	3.2026
H6	2.4546	3.6458	2.9517	1.0953	2.7076		3.9689	1.7958	3.2026	1.8105
H7	2.4071	2.9751	1.0931	3.7461	1.7958	3.9689		4.6269	1.7965	3.8927
H8	2.4071	2.9751	3.7461	1.0931	3.9689	1.7958	4.6269		3.8927	1.7965
H9	2.4448	2.8881	1.0944	2.8895	1.8105	3.2026	1.7965	3.8927		2.5774
H10	2.4448	2.8881	2.8895	1.0944	3.2026	1.8105	3.8927	1.7965	2.5774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.460	S1	C3	H7	106.154
S1	C3	H9	108.797	S1	C4	H6	109.460
S1	C4	H8	106.154	S1	C4	H10	108.797
O2	S1	C3	106.701	O2	S1	C4	106.701
C3	S1	C4	96.342	H5	C3	H7	110.286
H5	C3	H9	111.555	H6	C4	H8	110.286
H6	C4	H10	111.555	H7	C3	H9	110.428
H8	C4	H10	110.428

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

using model chemistry: BLYP/daug-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	1.365
2	O	-1.155
3	C	-0.671
4	C	-0.671
5	H	0.248
6	H	0.248
7	H	0.266
8	H	0.266
9	H	0.052
10	H	0.052

	x	y	z	Total
	2.495	-3.052	0.000	3.942
CHELPG
AIM
ESP

	x	y	z
x	7.858	-0.828	0.000
y	-0.828	8.779	0.000
z	0.000	0.000	9.552

<r²>	105.744
(<r²>)^1/2	10.283

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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