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	hartrees
Energy at 0K	-552.826961
Energy at 298.15K	-552.833515
HF Energy	-552.826961
Nuclear repulsion energy	179.793301

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'	3102	3084	2.68	111.20	0.70	0.82
2	A'	3094	3076	8.43	112.54	0.75	0.86
3	A'	2972	2955	8.28	278.83	0.00	0.00
4	A'	1395	1387	15.26	2.20	0.75	0.86
5	A'	1370	1362	4.90	22.85	0.70	0.82
6	A'	1241	1233	7.22	0.42	0.70	0.82
7	A'	1050	1044	95.01	8.83	0.38	0.55
8	A'	960	954	14.47	3.12	0.53	0.69
9	A'	893	888	4.67	5.34	0.74	0.85
10	A'	591	588	12.38	21.97	0.12	0.21
11	A'	338	336	5.14	2.04	0.39	0.56
12	A'	263	261	0.50	2.90	0.71	0.83
13	A'	206	205	0.94	0.08	0.25	0.40
14	A"	3101	3083	0.95	47.89	0.75	0.86
15	A"	3091	3073	0.02	10.96	0.75	0.86
16	A"	2971	2954	5.56	0.88	0.75	0.86
17	A"	1376	1368	0.01	28.85	0.75	0.86
18	A"	1356	1348	7.84	2.68	0.75	0.86
19	A"	1215	1208	0.38	0.70	0.75	0.86
20	A"	859	854	4.66	3.33	0.75	0.86
21	A"	830	825	2.71	0.44	0.75	0.86
22	A"	611	607	24.05	13.44	0.75	0.86
23	A"	282	281	6.37	4.20	0.75	0.86
24	A"	154	153	0.00	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.268	0.443	0.000
O2	-1.129	1.088	0.000
C3	0.268	-0.805	1.372
C4	0.268	-0.805	-1.372
H5	1.194	-1.413	1.348
H6	1.194	-1.413	-1.348
H7	0.213	-0.226	2.313
H8	0.213	-0.226	-2.313
H9	-0.638	-1.433	1.264
H10	-0.638	-1.433	-1.264

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5379	1.8545	1.8545	2.4734	2.4734	2.4082	2.4082	2.4367	2.4367
O2	1.5379		2.7228	2.7228	3.6691	3.6691	2.9792	2.9792	2.8624	2.8624
C3	1.8545	2.7228		2.7437	1.1081	2.9365	1.1062	3.7303	1.1077	2.8567
C4	1.8545	2.7228	2.7437		2.9365	1.1081	3.7303	1.1062	2.8567	1.1077
H5	2.4734	3.6691	1.1081	2.9365		2.6953	1.8171	3.9711	1.8338	3.1897
H6	2.4734	3.6691	2.9365	1.1081	2.6953		3.9711	1.8171	3.1897	1.8338
H7	2.4082	2.9792	1.1062	3.7303	1.8171	3.9711		4.6257	1.8120	3.8696
H8	2.4082	2.9792	3.7303	1.1062	3.9711	1.8171	4.6257		3.8696	1.8120
H9	2.4367	2.8624	1.1077	2.8567	1.8338	3.1897	1.8120	3.8696		2.5272
H10	2.4367	2.8624	2.8567	1.1077	3.1897	1.8338	3.8696	1.8120	2.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.671	S1	C3	H7	106.088
S1	C3	H9	108.026	S1	C4	H6	110.671
S1	C4	H8	106.088	S1	C4	H10	108.026
O2	S1	C3	106.389	O2	S1	C4	106.389
C3	S1	C4	95.421	H5	C3	H7	110.296
H5	C3	H9	111.712	H6	C4	H8	110.296
H6	C4	H10	111.712	H7	C3	H9	109.870
H8	C4	H10	109.870

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	S	0.447
2	O	-0.494
3	C	-0.183
4	C	-0.183
5	H	0.058
6	H	0.058
7	H	0.076
8	H	0.076
9	H	0.073
10	H	0.073

	x	y	z	Total
	2.363	-2.655	0.000	3.554
CHELPG
AIM
ESP

	x	y	z
x	6.028	-0.957	0.000
y	-0.957	6.924	0.000
z	0.000	0.000	7.867

<r²>	104.949
(<r²>)^1/2	10.244

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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