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	hartrees
Energy at 0K	-553.147338
Energy at 298.15K	-553.153976
HF Energy	-553.147338
Nuclear repulsion energy	179.735231

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'	3117	3117	6.13	93.24	0.71	0.83
2	A'	3103	3103	17.06	102.19	0.75	0.86
3	A'	2987	2987	12.79	349.24	0.00	0.00
4	A'	1418	1418	14.93	0.70	0.70	0.83
5	A'	1395	1395	3.20	8.96	0.69	0.81
6	A'	1268	1268	4.78	3.43	0.05	0.09
7	A'	1014	1014	115.09	14.35	0.33	0.50
8	A'	983	983	12.18	0.29	0.69	0.82
9	A'	911	911	13.25	1.77	0.70	0.82
10	A'	589	589	10.80	32.25	0.14	0.24
11	A'	346	346	5.44	2.52	0.19	0.32
12	A'	272	272	0.38	4.25	0.72	0.84
13	A'	212	212	0.29	0.13	0.69	0.82
14	A"	3116	3116	3.18	38.46	0.75	0.86
15	A"	3099	3099	0.20	12.83	0.75	0.86
16	A"	2985	2985	8.08	3.18	0.75	0.86
17	A"	1397	1397	0.00	9.10	0.75	0.86
18	A"	1382	1382	7.18	0.57	0.75	0.86
19	A"	1243	1243	0.04	0.58	0.75	0.86
20	A"	889	889	4.09	0.52	0.75	0.86
21	A"	856	856	1.37	0.15	0.75	0.86
22	A"	613	613	15.75	18.45	0.75	0.86
23	A"	294	294	6.61	4.86	0.75	0.86
24	A"	155	155	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.267	0.438	0.000
O2	-1.134	1.090	0.000
C3	0.267	-0.802	1.378
C4	0.267	-0.802	-1.378
H5	1.201	-1.385	1.341
H6	1.201	-1.385	-1.341
H7	0.211	-0.225	2.311
H8	0.211	-0.225	-2.311
H9	-0.618	-1.445	1.267
H10	-0.618	-1.445	-1.267

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5454	1.8536	1.8536	2.4486	2.4486	2.4049	2.4049	2.4366	2.4366
O2	1.5454		2.7275	2.7275	3.6572	3.6572	2.9794	2.9794	2.8801	2.8801
C3	1.8536	2.7275		2.7552	1.1013	2.9331	1.0987	3.7338	1.1001	2.8623
C4	1.8536	2.7275	2.7552		2.9331	1.1013	3.7338	1.0987	2.8623	1.1001
H5	2.4486	3.6572	1.1013	2.9331		2.6824	1.8075	3.9579	1.8215	3.1806
H6	2.4486	3.6572	2.9331	1.1013	2.6824		3.9579	1.8075	3.1806	1.8215
H7	2.4049	2.9794	1.0987	3.7338	1.8075	3.9579		4.6219	1.8070	3.8703
H8	2.4049	2.9794	3.7338	1.0987	3.9579	1.8075	4.6219		3.8703	1.8070
H9	2.4366	2.8801	1.1001	2.8623	1.8215	3.1806	1.8070	3.8703		2.5344
H10	2.4366	2.8801	2.8623	1.1001	3.1806	1.8215	3.8703	1.8070	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.265	S1	C3	H7	106.264
S1	C3	H9	108.455	S1	C4	H6	109.265
S1	C4	H8	106.264	S1	C4	H10	108.455
O2	S1	C3	106.374	O2	S1	C4	106.374
C3	S1	C4	96.010	H5	C3	H7	110.485
H5	C3	H9	111.671	H6	C4	H8	110.485
H6	C4	H10	111.671	H7	C3	H9	110.525
H8	C4	H10	110.525

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.872
2	O	-0.848
3	C	0.452
4	C	0.452
5	H	-0.148
6	H	-0.148
7	H	-0.176
8	H	-0.176
9	H	-0.139
10	H	-0.139

	x	y	z	Total
	2.609	-3.168	0.000	4.104
CHELPG
AIM
ESP

	x	y	z
x	7.778	-0.910	0.000
y	-0.910	8.611	0.000
z	0.000	0.000	9.295

<r²>	105.383
(<r²>)^1/2	10.266

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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