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	hartrees
Energy at 0K	-553.118096
Energy at 298.15K	-553.125041
HF Energy	-553.118096
Nuclear repulsion energy	183.150590

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'	3196	3031	3.52	108.10	0.70	0.83
2	A'	3186	3022	11.12	103.12	0.75	0.86
3	A'	3081	2922	6.46	201.04	0.00	0.01
4	A'	1516	1438	25.75	2.53	0.74	0.85
5	A'	1490	1414	3.73	26.15	0.73	0.84
6	A'	1391	1319	12.55	0.57	0.74	0.85
7	A'	1146	1087	126.14	7.00	0.44	0.61
8	A'	1054	1000	24.38	6.46	0.62	0.77
9	A'	991	940	10.21	7.35	0.74	0.85
10	A'	674	639	9.05	27.26	0.12	0.21
11	A'	376	357	8.67	1.22	0.29	0.45
12	A'	299	284	0.77	1.50	0.72	0.84
13	A'	236	224	0.60	0.07	0.53	0.69
14	A"	3195	3030	2.20	39.25	0.75	0.86
15	A"	3184	3020	0.01	6.97	0.75	0.86
16	A"	3080	2921	4.40	0.24	0.75	0.86
17	A"	1495	1418	0.72	32.05	0.75	0.86
18	A"	1477	1401	12.03	3.77	0.75	0.86
19	A"	1368	1297	3.77	0.97	0.75	0.86
20	A"	960	911	7.15	6.01	0.75	0.86
21	A"	920	872	2.74	0.72	0.75	0.86
22	A"	703	667	19.77	15.89	0.75	0.86
23	A"	310	294	8.15	3.17	0.75	0.86
24	A"	178	168	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.428	0.000
O2	-1.086	1.095	0.000
C3	0.256	-0.791	1.349
C4	0.256	-0.791	-1.349
H5	1.174	-1.386	1.316
H6	1.174	-1.386	-1.316
H7	0.210	-0.236	2.288
H8	0.210	-0.236	-2.288
H9	-0.626	-1.432	1.262
H10	-0.626	-1.432	-1.262

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4992	1.8183	1.8183	2.4218	2.4218	2.3828	2.3828	2.4145	2.4145
O2	1.4992		2.6797	2.6797	3.6051	3.6051	2.9475	2.9475	2.8616	2.8616
C3	1.8183	2.6797		2.6979	1.0938	2.8808	1.0921	3.6794	1.0938	2.8298
C4	1.8183	2.6797	2.6979		2.8808	1.0938	3.6794	1.0921	2.8298	1.0938
H5	2.4218	3.6051	1.0938	2.8808		2.6327	1.7876	3.9042	1.8014	3.1451
H6	2.4218	3.6051	2.8808	1.0938	2.6327		3.9042	1.7876	3.1451	1.8014
H7	2.3828	2.9475	1.0921	3.6794	1.7876	3.9042		4.5760	1.7837	3.8386
H8	2.3828	2.9475	3.6794	1.0921	3.9042	1.7876	4.5760		3.8386	1.7837
H9	2.4145	2.8616	1.0938	2.8298	1.8014	3.1451	1.7837	3.8386		2.5247
H10	2.4145	2.8616	2.8298	1.0938	3.1451	1.8014	3.8386	1.7837	2.5247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.034	S1	C3	H7	107.265
S1	C3	H9	109.493	S1	C4	H6	110.034
S1	C4	H8	107.265	S1	C4	H10	109.493
O2	S1	C3	107.364	O2	S1	C4	107.364
C3	S1	C4	95.782	H5	C3	H7	109.731
H5	C3	H9	110.863	H6	C4	H8	109.731
H6	C4	H10	110.863	H7	C3	H9	109.380
H8	C4	H10	109.380

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

using model chemistry: wB97X-D/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	0.774
2	O	-0.644
3	C	-0.692
4	C	-0.692
5	H	0.192
6	H	0.192
7	H	0.221
8	H	0.221
9	H	0.212
10	H	0.212

	x	y	z	Total
	2.506	-3.174	0.000	4.044
CHELPG
AIM
ESP

	x	y	z
x	5.580	-0.793	0.000
y	-0.793	6.176	0.000
z	0.000	0.000	6.787

<r²>	102.072
(<r²>)^1/2	10.103

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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