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	hartrees
Energy at 0K	-553.148499
Energy at 298.15K	-553.155145
HF Energy	-553.148499
Nuclear repulsion energy	179.761639

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'	3115	3115	6.36	93.24	0.71	0.83
2	A'	3101	3101	17.72	102.60	0.75	0.86
3	A'	2985	2985	12.86	351.08	0.00	0.00
4	A'	1419	1419	14.64	0.77	0.69	0.81
5	A'	1396	1396	3.39	9.23	0.69	0.82
6	A'	1267	1267	4.76	3.29	0.05	0.09
7	A'	1014	1014	114.04	15.28	0.30	0.46
8	A'	981	981	13.39	0.32	0.61	0.76
9	A'	911	911	13.53	1.68	0.70	0.82
10	A'	588	588	10.59	32.41	0.14	0.24
11	A'	346	346	5.15	2.73	0.18	0.31
12	A'	272	272	0.41	4.04	0.72	0.84
13	A'	213	213	0.28	0.11	0.63	0.77
14	A"	3114	3114	3.52	38.91	0.75	0.86
15	A"	3098	3098	0.18	13.05	0.75	0.86
16	A"	2983	2983	8.23	3.24	0.75	0.86
17	A"	1399	1399	0.00	9.05	0.75	0.86
18	A"	1383	1383	7.32	0.62	0.75	0.86
19	A"	1243	1243	0.04	0.56	0.75	0.86
20	A"	889	889	4.16	0.55	0.75	0.86
21	A"	855	855	1.41	0.16	0.75	0.86
22	A"	613	613	15.42	18.54	0.75	0.86
23	A"	294	294	6.39	4.75	0.75	0.86
24	A"	157	157	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.268	0.439	0.000
O2	-1.134	1.088	0.000
C3	0.268	-0.802	1.378
C4	0.268	-0.802	-1.378
H5	1.199	-1.387	1.341
H6	1.199	-1.387	-1.341
H7	0.212	-0.225	2.311
H8	0.212	-0.225	-2.311
H9	-0.619	-1.443	1.267
H10	-0.619	-1.443	-1.267

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5446	1.8540	1.8540	2.4500	2.4500	2.4052	2.4052	2.4359	2.4359
O2	1.5446		2.7263	2.7263	3.6564	3.6564	2.9792	2.9792	2.8765	2.8765
C3	1.8540	2.7263		2.7551	1.1009	2.9331	1.0983	3.7336	1.0998	2.8619
C4	1.8540	2.7263	2.7551		2.9331	1.1009	3.7336	1.0983	2.8619	1.0998
H5	2.4500	3.6564	1.1009	2.9331		2.6827	1.8069	3.9577	1.8206	3.1799
H6	2.4500	3.6564	2.9331	1.1009	2.6827		3.9577	1.8069	3.1799	1.8206
H7	2.4052	2.9792	1.0983	3.7336	1.8069	3.9577		4.6218	1.8061	3.8694
H8	2.4052	2.9792	3.7336	1.0983	3.9577	1.8069	4.6218		3.8694	1.8061
H9	2.4359	2.8765	1.0998	2.8619	1.8206	3.1799	1.8061	3.8694		2.5338
H10	2.4359	2.8765	2.8619	1.0998	3.1799	1.8206	3.8694	1.8061	2.5338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.357	S1	C3	H7	106.278
S1	C3	H9	108.390	S1	C4	H6	109.357
S1	C4	H8	106.278	S1	C4	H10	108.390
O2	S1	C3	106.318	O2	S1	C4	106.318
C3	S1	C4	95.977	H5	C3	H7	110.496
H5	C3	H9	111.643	H6	C4	H8	110.496
H6	C4	H10	111.643	H7	C3	H9	110.504
H8	C4	H10	110.504

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

using model chemistry: B97D3/daug-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	1.050
2	O	-0.972
3	C	0.506
4	C	0.506
5	H	-0.194
6	H	-0.194
7	H	-0.230
8	H	-0.230
9	H	-0.120
10	H	-0.120

	x	y	z	Total
	2.592	-3.155	0.000	4.084
CHELPG
AIM
ESP

	x	y	z
x	7.844	-0.887	0.000
y	-0.887	8.700	0.000
z	0.000	0.000	9.398

<r²>	105.354
(<r²>)^1/2	10.264

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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