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	hartrees
Energy at 0K	-553.208410
Energy at 298.15K	-553.215235
HF Energy	-553.208410
Nuclear repulsion energy	181.533162

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	3047	3.20	101.17	0.72	0.84
2	A'	3155	3037	10.74	107.70	0.75	0.86
3	A'	3052	2938	9.07	273.35	0.00	0.00
4	A'	1481	1426	24.94	1.47	0.65	0.79
5	A'	1460	1406	5.55	13.80	0.69	0.82
6	A'	1351	1301	7.77	4.36	0.02	0.04
7	A'	1063	1024	137.79	11.01	0.44	0.61
8	A'	1029	991	16.36	1.47	0.66	0.80
9	A'	960	924	20.80	4.52	0.74	0.85
10	A'	632	608	8.62	33.19	0.16	0.28
11	A'	362	348	8.57	2.17	0.19	0.31
12	A'	280	270	0.38	3.18	0.73	0.84
13	A'	222	214	0.38	0.09	0.74	0.85
14	A"	3165	3047	1.22	46.10	0.75	0.86
15	A"	3151	3034	0.07	11.14	0.75	0.86
16	A"	3049	2936	5.94	0.88	0.75	0.86
17	A"	1464	1409	0.04	16.62	0.75	0.86
18	A"	1447	1393	11.75	1.52	0.75	0.86
19	A"	1328	1278	1.37	0.21	0.75	0.86
20	A"	936	901	5.57	1.47	0.75	0.86
21	A"	899	866	1.52	0.01	0.75	0.86
22	A"	663	638	18.79	22.63	0.75	0.86
23	A"	306	294	8.83	5.51	0.75	0.86
24	A"	177	170	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.430	0.000
O2	-1.108	1.089	0.000
C3	0.261	-0.793	1.370
C4	0.261	-0.793	-1.370
H5	1.185	-1.378	1.344
H6	1.185	-1.378	-1.344
H7	0.206	-0.224	2.300
H8	0.206	-0.224	-2.300
H9	-0.618	-1.436	1.277
H10	-0.618	-1.436	-1.277

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5192	1.8364	1.8364	2.4350	2.4350	2.3918	2.3918	2.4259	2.4259
O2	1.5192		2.7006	2.7006	3.6263	3.6263	2.9566	2.9566	2.8715	2.8715
C3	1.8364	2.7006		2.7394	1.0937	2.9256	1.0916	3.7138	1.0933	2.8617
C4	1.8364	2.7006	2.7394		2.9256	1.0937	3.7138	1.0916	2.8617	1.0933
H5	2.4350	3.6263	1.0937	2.9256		2.6878	1.7896	3.9453	1.8054	3.1814
H6	2.4350	3.6263	2.9256	1.0937	2.6878		3.9453	1.7896	3.1814	1.8054
H7	2.3918	2.9566	1.0916	3.7138	1.7896	3.9453		4.5997	1.7875	3.8650
H8	2.3918	2.9566	3.7138	1.0916	3.9453	1.7896	4.5997		3.8650	1.7875
H9	2.4259	2.8715	1.0933	2.8617	1.8054	3.1814	1.7875	3.8650		2.5531
H10	2.4259	2.8715	2.8617	1.0933	3.1814	1.8054	3.8650	1.7875	2.5531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.796	S1	C3	H7	106.766
S1	C3	H9	109.150	S1	C4	H6	109.796
S1	C4	H8	106.766	S1	C4	H10	109.150
O2	S1	C3	106.798	O2	S1	C4	106.798
C3	S1	C4	96.466	H5	C3	H7	109.951
H5	C3	H9	111.279	H6	C4	H8	109.951
H6	C4	H10	111.279	H7	C3	H9	109.789
H8	C4	H10	109.789

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.704
2	O	-0.700
3	C	-0.562
4	C	-0.562
5	H	0.171
6	H	0.171
7	H	0.197
8	H	0.197
9	H	0.193
10	H	0.193

	x	y	z	Total
	2.857	-3.365	0.000	4.414
CHELPG
AIM
ESP

	x	y	z
x	6.888	-0.921	0.000
y	-0.921	7.534	0.000
z	0.000	0.000	8.110

<r²>	104.230
(<r²>)^1/2	10.209

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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