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	hartrees
Energy at 0K	-553.207109
Energy at 298.15K	-553.213985
HF Energy	-553.207109
Nuclear repulsion energy	183.893598

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'	3183	3056	3.95	106.35	0.71	0.83
2	A'	3175	3049	10.35	103.70	0.74	0.85
3	A'	3067	2944	7.54	257.99	0.00	0.00
4	A'	1474	1415	25.07	1.94	0.72	0.84
5	A'	1451	1393	5.66	17.41	0.69	0.82
6	A'	1344	1291	14.24	1.37	0.11	0.20
7	A'	1106	1062	136.76	6.23	0.44	0.61
8	A'	1026	986	18.06	2.15	0.59	0.74
9	A'	965	926	10.01	3.70	0.72	0.84
10	A'	662	636	9.64	23.77	0.13	0.23
11	A'	362	347	8.93	2.07	0.49	0.66
12	A'	280	269	0.34	2.52	0.71	0.83
13	A'	229	220	0.51	0.12	0.54	0.70
14	A"	3182	3055	1.76	42.59	0.75	0.86
15	A"	3172	3046	0.01	8.58	0.75	0.86
16	A"	3065	2943	4.26	0.32	0.75	0.86
17	A"	1455	1397	0.09	21.14	0.75	0.86
18	A"	1435	1378	11.28	2.24	0.75	0.86
19	A"	1319	1267	4.18	0.32	0.75	0.86
20	A"	931	894	8.54	3.22	0.75	0.86
21	A"	891	855	2.38	0.38	0.75	0.86
22	A"	687	660	19.52	14.79	0.75	0.86
23	A"	309	296	10.05	3.82	0.75	0.86
24	A"	172	165	0.02	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.430	0.000
O2	-1.095	1.068	0.000
C3	0.259	-0.784	1.345
C4	0.259	-0.784	-1.345
H5	1.165	-1.387	1.310
H6	1.165	-1.387	-1.310
H7	0.224	-0.223	2.276
H8	0.224	-0.223	-2.276
H9	-0.634	-1.401	1.255
H10	-0.634	-1.401	-1.255

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4973	1.8117	1.8117	2.4161	2.4161	2.3683	2.3683	2.3925	2.3925
O2	1.4973		2.6596	2.6596	3.5852	3.5852	2.9306	2.9306	2.8080	2.8080
C3	1.8117	2.6596		2.6907	1.0891	2.8699	1.0874	3.6650	1.0890	2.8181
C4	1.8117	2.6596	2.6907		2.8699	1.0891	3.6650	1.0874	2.8181	1.0890
H5	2.4161	3.5852	1.0891	2.8699		2.6201	1.7819	3.8863	1.7998	3.1333
H6	2.4161	3.5852	2.8699	1.0891	2.6201		3.8863	1.7819	3.1333	1.7998
H7	2.3683	2.9306	1.0874	3.6650	1.7819	3.8863		4.5527	1.7790	3.8205
H8	2.3683	2.9306	3.6650	1.0874	3.8863	1.7819	4.5527		3.8205	1.7790
H9	2.3925	2.8080	1.0890	2.8181	1.7998	3.1333	1.7790	3.8205		2.5108
H10	2.3925	2.8080	2.8181	1.0890	3.1333	1.7998	3.8205	1.7790	2.5108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.298	S1	C3	H7	106.883
S1	C3	H9	108.554	S1	C4	H6	110.298
S1	C4	H8	106.883	S1	C4	H10	108.554
O2	S1	C3	106.592	O2	S1	C4	106.592
C3	S1	C4	95.905	H5	C3	H7	109.903
H5	C3	H9	111.438	H6	C4	H8	109.903
H6	C4	H10	111.438	H7	C3	H9	109.648
H8	C4	H10	109.648

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

using model chemistry: B1B95/6-311G**

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	0.626
2	O	-0.585
3	C	-0.512
4	C	-0.512
5	H	0.153
6	H	0.153
7	H	0.175
8	H	0.175
9	H	0.164
10	H	0.164

	x	y	z	Total
	2.712	-3.174	0.000	4.175
CHELPG
AIM
ESP

	x	y	z
x	5.946	-0.715	0.000
y	-0.715	6.756	0.000
z	0.000	0.000	7.433

<r²>	101.525
(<r²>)^1/2	10.076

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

using model chemistry: B1B95/6-311G**

States and conformations

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