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	hartrees
Energy at 0K	-553.230413
Energy at 298.15K	-553.237081
HF Energy	-553.230413
Nuclear repulsion energy	181.204073

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'	3069	3069	5.64	99.38	0.69	0.82
2	A'	3061	3061	15.40	104.79	0.75	0.86
3	A'	2967	2967	9.02	309.58	0.00	0.00
4	A'	1440	1440	15.31	1.68	0.75	0.86
5	A'	1419	1419	3.70	14.22	0.70	0.82
6	A'	1288	1288	6.87	1.47	0.13	0.24
7	A'	1062	1062	118.48	10.90	0.43	0.60
8	A'	985	985	14.27	1.37	0.54	0.70
9	A'	918	918	8.14	4.01	0.69	0.82
10	A'	574	574	11.44	26.65	0.11	0.20
11	A'	357	357	5.31	2.49	0.34	0.51
12	A'	270	270	0.28	3.14	0.70	0.83
13	A'	211	211	0.43	0.13	0.63	0.77
14	A"	3068	3068	2.54	44.09	0.75	0.86
15	A"	3056	3056	0.22	12.09	0.75	0.86
16	A"	2965	2965	5.64	1.25	0.75	0.86
17	A"	1423	1423	0.00	15.04	0.75	0.86
18	A"	1407	1407	7.37	1.07	0.75	0.86
19	A"	1267	1267	0.36	0.06	0.75	0.86
20	A"	889	889	5.94	2.81	0.75	0.86
21	A"	857	857	1.52	0.11	0.75	0.86
22	A"	600	600	21.76	14.52	0.75	0.86
23	A"	304	304	6.80	4.22	0.75	0.86
24	A"	172	172	0.00	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.437	0.000
O2	-1.099	1.091	0.000
C3	0.259	-0.800	1.377
C4	0.259	-0.800	-1.377
H5	1.186	-1.384	1.354
H6	1.186	-1.384	-1.354
H7	0.202	-0.225	2.306
H8	0.202	-0.225	-2.306
H9	-0.621	-1.445	1.278
H10	-0.621	-1.445	-1.278

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5070	1.8511	1.8511	2.4509	2.4509	2.3995	2.3995	2.4385	2.4385
O2	1.5070		2.7047	2.7047	3.6300	3.6300	2.9562	2.9562	2.8790	2.8790
C3	1.8511	2.7047		2.7546	1.0960	2.9424	1.0940	3.7283	1.0953	2.8705
C4	1.8511	2.7047	2.7546		2.9424	1.0960	3.7283	1.0940	2.8705	1.0953
H5	2.4509	3.6300	1.0960	2.9424		2.7071	1.7944	3.9629	1.8098	3.1928
H6	2.4509	3.6300	2.9424	1.0960	2.7071		3.9629	1.7944	3.1928	1.8098
H7	2.3995	2.9562	1.0940	3.7283	1.7944	3.9629		4.6118	1.7951	3.8742
H8	2.3995	2.9562	3.7283	1.0940	3.9629	1.7944	4.6118		3.8742	1.7951
H9	2.4385	2.8790	1.0953	2.8705	1.8098	3.1928	1.7951	3.8742		2.5558
H10	2.4385	2.8790	2.8705	1.0953	3.1928	1.8098	3.8742	1.7951	2.5558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.870	S1	C3	H7	106.268
S1	C3	H9	109.001	S1	C4	H6	109.870
S1	C4	H8	106.268	S1	C4	H10	109.001
O2	S1	C3	106.857	O2	S1	C4	106.857
C3	S1	C4	96.153	H5	C3	H7	110.047
H5	C3	H9	111.363	H6	C4	H8	110.047
H6	C4	H10	111.363	H7	C3	H9	110.157
H8	C4	H10	110.157

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

using model chemistry: BLYP/Def2TZVPP

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	0.432
2	O	-0.523
3	C	-0.296
4	C	-0.296
5	H	0.099
6	H	0.099
7	H	0.128
8	H	0.128
9	H	0.114
10	H	0.114

	x	y	z	Total
	2.363	-2.911	0.000	3.749
CHELPG
AIM
ESP

	x	y	z
x	6.878	-0.833	0.000
y	-0.833	7.767	0.000
z	0.000	0.000	8.653

<r²>	104.572
(<r²>)^1/2	10.226

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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