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	hartrees
Energy at 0K	-552.259078
Energy at 298.15K	-552.265946
HF Energy	-551.580306
Nuclear repulsion energy	181.615715

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'	3202	3104	1.86	84.84	0.70	0.82
2	A'	3189	3091	6.55	86.10	0.75	0.86
3	A'	3066	2971	8.64	310.21	0.00	0.00
4	A'	1465	1420	17.01	0.70	0.67	0.80
5	A'	1440	1396	3.65	7.94	0.71	0.83
6	A'	1317	1276	7.36	5.28	0.03	0.05
7	A'	1058	1025	145.52	7.80	0.42	0.59
8	A'	1020	989	12.49	0.46	0.51	0.67
9	A'	948	919	9.03	0.88	0.75	0.86
10	A'	669	649	7.59	35.92	0.10	0.18
11	A'	355	344	7.07	1.82	0.22	0.36
12	A'	281	273	0.49	3.26	0.75	0.86
13	A'	234	227	0.38	0.08	0.58	0.73
14	A"	3202	3103	0.76	31.53	0.75	0.86
15	A"	3186	3088	0.01	8.98	0.75	0.86
16	A"	3065	2970	3.61	1.19	0.75	0.86
17	A"	1443	1399	0.00	8.67	0.75	0.86
18	A"	1426	1382	8.31	0.55	0.75	0.86
19	A"	1295	1255	0.64	1.03	0.75	0.86
20	A"	923	895	4.78	0.54	0.75	0.86
21	A"	888	861	1.67	0.27	0.75	0.86
22	A"	694	672	12.97	16.84	0.75	0.86
23	A"	306	296	8.79	4.22	0.75	0.86
24	A"	171	165	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.269	0.434	0.000
O2	-1.138	1.066	0.000
C3	0.269	-0.787	1.353
C4	0.269	-0.787	-1.353
H5	1.201	-1.371	1.321
H6	1.201	-1.371	-1.321
H7	0.207	-0.219	2.290
H8	0.207	-0.219	-2.290
H9	-0.618	-1.426	1.236
H10	-0.618	-1.426	-1.236

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5424	1.8220	1.8220	2.4233	2.4233	2.3822	2.3822	2.4025	2.4025
O2	1.5424		2.6910	2.6910	3.6269	3.6269	2.9502	2.9502	2.8292	2.8292
C3	1.8220	2.6910		2.7053	1.1003	2.8911	1.0980	3.6874	1.0996	2.8097
C4	1.8220	2.6910	2.7053		2.8911	1.1003	3.6874	1.0980	2.8097	1.0996
H5	2.4233	3.6269	1.1003	2.8911		2.6420	1.8044	3.9188	1.8218	3.1381
H6	2.4233	3.6269	2.8911	1.1003	2.6420		3.9188	1.8044	3.1381	1.8218
H7	2.3822	2.9502	1.0980	3.6874	1.8044	3.9188		4.5804	1.8028	3.8170
H8	2.3822	2.9502	3.6874	1.0980	3.9188	1.8044	4.5804		3.8170	1.8028
H9	2.4025	2.8292	1.0996	2.8097	1.8218	3.1381	1.8028	3.8170		2.4712
H10	2.4025	2.8292	2.8097	1.0996	3.1381	1.8218	3.8170	1.8028	2.4712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.548	S1	C3	H7	106.691
S1	C3	H9	108.072	S1	C4	H6	109.548
S1	C4	H8	106.691	S1	C4	H10	108.072
O2	S1	C3	105.930	O2	S1	C4	105.930
C3	S1	C4	95.872	H5	C3	H7	110.327
H5	C3	H9	111.807	H6	C4	H8	110.327
H6	C4	H10	111.807	H7	C3	H9	110.237
H8	C4	H10	110.237

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

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