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	hartrees
Energy at 0K	-552.661374
Energy at 298.15K	-552.667763
HF Energy	-552.528867
Nuclear repulsion energy	173.099271

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'	3230	3230	1.93	98.47	0.70	0.83
2	A'	3219	3219	8.68	100.51	0.75	0.85
3	A'	3098	3098	9.60	202.73	0.00	0.01
4	A'	1532	1532	28.18	3.71	0.69	0.82
5	A'	1513	1513	6.32	27.03	0.73	0.84
6	A'	1397	1397	2.90	0.41	0.24	0.39
7	A'	1057	1057	21.98	10.44	0.65	0.79
8	A'	1021	1021	12.77	7.56	0.74	0.85
9	A'	798	798	37.56	5.37	0.73	0.84
10	A'	583	583	9.02	50.54	0.10	0.17
11	A'	296	296	5.33	2.92	0.39	0.56
12	A'	241	241	2.39	3.50	0.73	0.84
13	A'	177	177	0.93	0.08	0.36	0.53
14	A"	3229	3229	1.20	38.22	0.75	0.86
15	A"	3217	3217	0.00	7.76	0.75	0.86
16	A"	3097	3097	5.35	0.72	0.75	0.86
17	A"	1518	1518	2.11	34.70	0.75	0.86
18	A"	1501	1501	12.22	4.45	0.75	0.86
19	A"	1373	1373	0.01	0.28	0.75	0.86
20	A"	975	975	0.28	10.09	0.75	0.86
21	A"	943	943	0.91	1.39	0.75	0.86
22	A"	622	622	10.63	30.18	0.75	0.86
23	A"	224	224	7.10	7.34	0.75	0.86
24	A"	135	135	0.06	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.294	0.443	0.000
O2	-1.247	1.123	0.000
C3	0.294	-0.823	1.420
C4	0.294	-0.823	-1.420
H5	1.204	-1.422	1.357
H6	1.204	-1.422	-1.357
H7	0.267	-0.247	2.344
H8	0.267	-0.247	-2.344
H9	-0.605	-1.432	1.325
H10	-0.605	-1.432	-1.325

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6849	1.9022	1.9022	2.4798	2.4798	2.4435	2.4435	2.4659	2.4659
O2	1.6849		2.8599	2.8599	3.7853	3.7853	3.1085	3.1085	2.9490	2.9490
C3	1.9022	2.8599		2.8395	1.0909	2.9832	1.0891	3.8075	1.0907	2.9517
C4	1.9022	2.8599	2.8395		2.9832	1.0909	3.8075	1.0891	2.9517	1.0907
H5	2.4798	3.7853	1.0909	2.9832		2.7150	1.7979	3.9949	1.8091	3.2351
H6	2.4798	3.7853	2.9832	1.0909	2.7150		3.9949	1.7979	3.2351	1.8091
H7	2.4435	3.1085	1.0891	3.8075	1.7979	3.9949		4.6877	1.7896	3.9525
H8	2.4435	3.1085	3.8075	1.0891	3.9949	1.7979	4.6877		3.9525	1.7896
H9	2.4659	2.9490	1.0907	2.9517	1.8091	3.2351	1.7896	3.9525		2.6493
H10	2.4659	2.9490	2.9517	1.0907	3.2351	1.8091	3.9525	1.7896	2.6493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	108.857	S1	C3	H7	106.353
S1	C3	H9	107.862	S1	C4	H6	108.857
S1	C4	H8	106.353	S1	C4	H10	107.862
O2	S1	C3	105.583	O2	S1	C4	105.583
C3	S1	C4	96.557	H5	C3	H7	111.122
H5	C3	H9	112.046	H6	C4	H8	111.122
H6	C4	H10	112.046	H7	C3	H9	110.372
H8	C4	H10	110.372

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

using model chemistry: B2PLYP/6-31G

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	0.797
2	O	-0.676
3	C	-0.633
4	C	-0.633
5	H	0.170
6	H	0.170
7	H	0.203
8	H	0.203
9	H	0.200
10	H	0.200

	x	y	z	Total
	3.324	-3.728	0.000	4.994
CHELPG
AIM
ESP

	x	y	z
x	6.051	-1.351	0.002
y	-1.351	6.504	-0.000
z	0.002	-0.000	7.233

<r²>	111.605
(<r²>)^1/2	10.564

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

using model chemistry: B2PLYP/6-31G

States and conformations

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