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	hartrees
Energy at 0K	-546.298853
Energy at 298.15K
HF Energy	-546.224448
Nuclear repulsion energy	173.529516

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'	3537	3537	0.44	60.77	0.74	0.85
2	A'	3534	3534	1.61	44.30	0.72	0.84
3	A'	3331	3331	2.62	73.77	0.00	0.01
4	A'	1691	1691	5.43	1.38	0.64	0.78
5	A'	1680	1680	1.16	24.61	0.72	0.84
6	A'	1477	1477	0.10	0.67	0.43	0.60
7	A'	1025	1025	6.16	7.92	0.51	0.67
8	A'	1016	1016	43.08	4.31	0.56	0.72
9	A'	919	919	22.91	9.58	0.46	0.63
10	A'	620	620	58.49	34.95	0.11	0.20
11	A'	339	339	5.87	2.21	0.37	0.54
12	A'	280	280	0.46	2.16	0.70	0.82
13	A'	152	152	0.19	0.18	0.72	0.84
14	A"	3535	3535	0.41	8.07	0.75	0.86
15	A"	3533	3533	0.08	10.37	0.75	0.86
16	A"	3331	3331	4.68	0.87	0.75	0.86
17	A"	1686	1686	0.46	29.76	0.75	0.86
18	A"	1675	1675	2.54	5.13	0.75	0.86
19	A"	1454	1454	6.67	0.62	0.75	0.86
20	A"	946	946	2.98	5.34	0.75	0.86
21	A"	926	926	1.40	0.78	0.75	0.86
22	A"	589	589	58.27	30.25	0.75	0.86
23	A"	269	269	0.30	7.41	0.75	0.86
24	A"	107	107	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.282	0.487	0.000
O2	-1.200	1.134	0.000
C3	0.282	-0.856	1.394
C4	0.282	-0.856	-1.394
H5	1.169	-1.495	1.282
H6	1.169	-1.495	-1.282
H7	0.314	-0.341	2.363
H8	0.314	-0.341	-2.363
H9	-0.633	-1.461	1.329
H10	-0.633	-1.461	-1.329

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6177	1.9352	1.9352	2.5209	2.5209	2.5041	2.5041	2.5289	2.5289
O2	1.6177		2.8463	2.8463	3.7640	3.7640	3.1709	3.1709	2.9700	2.9700
C3	1.9352	2.8463		2.7872	1.0985	2.8898	1.0985	3.7922	1.0990	2.9351
C4	1.9352	2.8463	2.7872		2.8898	1.0985	3.7922	1.0985	2.9351	1.0990
H5	2.5209	3.7640	1.0985	2.8898		2.5632	1.7978	3.9175	1.8032	3.1722
H6	2.5209	3.7640	2.8898	1.0985	2.5632		3.9175	1.7978	3.1722	1.8032
H7	2.5041	3.1709	1.0985	3.7922	1.7978	3.9175		4.7265	1.7951	3.9728
H8	2.5041	3.1709	3.7922	1.0985	3.9175	1.7978	4.7265		3.9728	1.7951
H9	2.5289	2.9700	1.0990	2.9351	1.8032	3.1722	1.7951	3.9728		2.6574
H10	2.5289	2.9700	2.9351	1.0990	3.1722	1.8032	3.9728	1.7951	2.6574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.268	S1	C3	H7	108.069
S1	C3	H9	109.824	S1	C4	H6	109.268
S1	C4	H8	108.069	S1	C4	H10	109.824
O2	S1	C3	106.129	O2	S1	C4	106.129
C3	S1	C4	92.134	H5	C3	H7	109.827
H5	C3	H9	110.274	H6	C4	H8	109.827
H6	C4	H10	110.274	H7	C3	H9	109.544
H8	C4	H10	109.544

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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: B2PLYP=FULLultrafine/STO-3G

States and conformations

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