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	hartrees
Energy at 0K	-553.231388
Energy at 298.15K	-553.238407
HF Energy	-553.231388
Nuclear repulsion energy	185.097524

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'	3165	3165	2.57	88.62	0.70	0.83
2	A'	3156	3156	8.43	85.24	0.75	0.85
3	A'	3051	3051	6.33	291.97	0.00	0.00
4	A'	1485	1485	18.86	0.77	0.71	0.83
5	A'	1462	1462	4.76	8.01	0.71	0.83
6	A'	1352	1352	13.94	2.94	0.05	0.10
7	A'	1161	1161	158.75	11.96	0.44	0.61
8	A'	1035	1035	17.01	0.38	0.70	0.82
9	A'	969	969	5.13	0.92	0.73	0.84
10	A'	676	676	7.08	26.29	0.12	0.22
11	A'	385	385	6.92	1.57	0.21	0.35
12	A'	297	297	0.39	2.57	0.72	0.83
13	A'	241	241	0.36	0.08	0.59	0.74
14	A"	3164	3164	1.17	34.38	0.75	0.86
15	A"	3152	3152	0.09	9.45	0.75	0.86
16	A"	3049	3049	3.56	0.91	0.75	0.86
17	A"	1465	1465	0.05	8.50	0.75	0.86
18	A"	1447	1447	10.01	0.75	0.75	0.86
19	A"	1331	1331	3.01	0.69	0.75	0.86
20	A"	939	939	9.77	0.49	0.75	0.86
21	A"	900	900	2.74	0.15	0.75	0.86
22	A"	702	702	14.83	12.62	0.75	0.86
23	A"	332	332	8.84	3.45	0.75	0.86
24	A"	189	189	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.423	0.000
O2	-1.079	1.063	0.000
C3	0.254	-0.775	1.344
C4	0.254	-0.775	-1.344
H5	1.171	-1.363	1.314
H6	1.171	-1.363	-1.314
H7	0.208	-0.210	2.272
H8	0.208	-0.210	-2.272
H9	-0.625	-1.412	1.252
H10	-0.625	-1.412	-1.252

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4783	1.8009	1.8009	2.3994	2.3994	2.3589	2.3589	2.3892	2.3892
O2	1.4783		2.6385	2.6385	3.5597	3.5597	2.9046	2.9046	2.8102	2.8102
C3	1.8009	2.6385		2.6882	1.0895	2.8722	1.0875	3.6603	1.0894	2.8139
C4	1.8009	2.6385	2.6882		2.8722	1.0895	3.6603	1.0875	2.8139	1.0894
H5	2.3994	3.5597	1.0895	2.8722		2.6271	1.7821	3.8876	1.7979	3.1322
H6	2.3994	3.5597	2.8722	1.0895	2.6271		3.8876	1.7821	3.1322	1.7979
H7	2.3589	2.9046	1.0875	3.6603	1.7821	3.8876		4.5438	1.7829	3.8153
H8	2.3589	2.9046	3.6603	1.0875	3.8876	1.7821	4.5438		3.8153	1.7829
H9	2.3892	2.8102	1.0894	2.8139	1.7979	3.1322	1.7829	3.8153		2.5041
H10	2.3892	2.8102	2.8139	1.0894	3.1322	1.7979	3.8153	1.7829	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.759	S1	C3	H7	106.898
S1	C3	H9	109.013	S1	C4	H6	109.759
S1	C4	H8	106.898	S1	C4	H10	109.013
O2	S1	C3	106.735	O2	S1	C4	106.735
C3	S1	C4	96.551	H5	C3	H7	109.889
H5	C3	H9	111.205	H6	C4	H8	109.889
H6	C4	H10	111.205	H7	C3	H9	109.976
H8	C4	H10	109.976

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.138
2	O	-0.459
3	C	-0.420
4	C	-0.420
5	H	0.195
6	H	0.195
7	H	0.183
8	H	0.183
9	H	0.203
10	H	0.203

	x	y	z	Total
	2.483	-3.258	0.000	4.096
CHELPG
AIM
ESP

	x	y	z
x	7.021	-0.645	0.000
y	-0.645	7.619	0.000
z	0.000	0.000	8.303

<r²>	100.577
(<r²>)^1/2	10.029

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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