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	hartrees
Energy at 0K	-553.195802
Energy at 298.15K	-553.202656
HF Energy	-553.195802
Nuclear repulsion energy	183.503266

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'	3156	3156	2.44	89.08	0.71	0.83
2	A'	3148	3148	7.98	91.90	0.75	0.86
3	A'	3045	3045	6.59	326.89	0.00	0.00
4	A'	1467	1467	17.63	0.90	0.72	0.84
5	A'	1446	1446	4.81	8.29	0.69	0.82
6	A'	1324	1324	10.33	2.41	0.06	0.12
7	A'	1103	1103	140.47	13.17	0.38	0.55
8	A'	1019	1019	16.20	0.42	0.75	0.86
9	A'	951	951	6.91	1.03	0.69	0.82
10	A'	648	648	8.30	27.92	0.12	0.22
11	A'	364	364	6.32	2.00	0.21	0.34
12	A'	278	278	0.37	3.12	0.70	0.83
13	A'	225	225	0.28	0.09	0.63	0.78
14	A"	3155	3155	0.75	36.98	0.75	0.86
15	A"	3145	3145	0.10	11.13	0.75	0.86
16	A"	3044	3044	3.24	1.53	0.75	0.86
17	A"	1449	1449	0.03	8.46	0.75	0.86
18	A"	1432	1432	9.24	0.78	0.75	0.86
19	A"	1303	1303	1.77	0.49	0.75	0.86
20	A"	923	923	8.24	0.54	0.75	0.86
21	A"	885	885	2.40	0.12	0.75	0.86
22	A"	676	676	15.44	14.13	0.75	0.86
23	A"	315	315	8.03	3.76	0.75	0.86
24	A"	182	182	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.425	0.000
O2	-1.095	1.071	0.000
C3	0.258	-0.782	1.357
C4	0.258	-0.782	-1.357
H5	1.178	-1.366	1.329
H6	1.178	-1.366	-1.329
H7	0.209	-0.209	2.281
H8	0.209	-0.209	-2.281
H9	-0.620	-1.420	1.264
H10	-0.620	-1.420	-1.264

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4994	1.8156	1.8156	2.4126	2.4126	2.3680	2.3680	2.4025	2.4025
O2	1.4994		2.6653	2.6653	3.5878	3.5878	2.9225	2.9225	2.8331	2.8331
C3	1.8156	2.6653		2.7130	1.0901	2.8984	1.0884	3.6825	1.0897	2.8362
C4	1.8156	2.6653	2.7130		2.8984	1.0901	3.6825	1.0884	2.8362	1.0897
H5	2.4126	3.5878	1.0901	2.8984		2.6584	1.7842	3.9129	1.8003	3.1559
H6	2.4126	3.5878	2.8984	1.0901	2.6584		3.9129	1.7842	3.1559	1.8003
H7	2.3680	2.9225	1.0884	3.6825	1.7842	3.9129		4.5619	1.7853	3.8362
H8	2.3680	2.9225	3.6825	1.0884	3.9129	1.7842	4.5619		3.8362	1.7853
H9	2.4025	2.8331	1.0897	2.8362	1.8003	3.1559	1.7853	3.8362		2.5273
H10	2.4025	2.8331	2.8362	1.0897	3.1559	1.8003	3.8362	1.7853	2.5273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.727	S1	C3	H7	106.561
S1	C3	H9	108.998	S1	C4	H6	109.727
S1	C4	H8	106.561	S1	C4	H10	108.998
O2	S1	C3	106.641	O2	S1	C4	106.641
C3	S1	C4	96.687	H5	C3	H7	109.974
H5	C3	H9	111.361	H6	C4	H8	109.974
H6	C4	H10	111.361	H7	C3	H9	110.098
H8	C4	H10	110.098

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

using model chemistry: B3PW91/daug-cc-pVTZ

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	1.232
2	O	-1.167
3	C	-0.815
4	C	-0.815
5	H	0.311
6	H	0.311
7	H	0.328
8	H	0.328
9	H	0.144
10	H	0.144

	x	y	z	Total
	2.522	-3.219	0.000	4.089
CHELPG
AIM
ESP

	x	y	z
x	7.263	-0.689	0.000
y	-0.689	7.979	0.000
z	0.000	0.000	8.710

<r²>	101.946
(<r²>)^1/2	10.097

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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