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	hartrees
Energy at 0K	-553.192071
Energy at 298.15K	-553.199050
HF Energy	-553.192071
Nuclear repulsion energy	184.267222

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'	3181	3040	0.98	87.00	0.70	0.82
2	A'	3174	3033	4.01	80.39	0.74	0.85
3	A'	3071	2935	4.54	302.43	0.00	0.00
4	A'	1481	1416	17.70	0.80	0.71	0.83
5	A'	1458	1393	4.52	7.72	0.70	0.82
6	A'	1338	1278	9.80	3.49	0.05	0.10
7	A'	1103	1054	142.16	10.53	0.45	0.63
8	A'	1032	987	17.13	0.37	0.60	0.75
9	A'	964	921	7.23	1.36	0.73	0.85
10	A'	681	651	6.30	31.51	0.11	0.20
11	A'	373	357	8.00	1.69	0.22	0.36
12	A'	288	275	0.53	2.82	0.72	0.84
13	A'	240	230	0.39	0.06	0.51	0.68
14	A"	3181	3040	0.32	31.77	0.75	0.86
15	A"	3170	3030	0.01	8.57	0.75	0.86
16	A"	3070	2934	1.54	0.67	0.75	0.86
17	A"	1462	1397	0.03	8.37	0.75	0.86
18	A"	1444	1380	8.71	0.80	0.75	0.86
19	A"	1316	1257	1.34	0.83	0.75	0.86
20	A"	939	897	7.30	0.59	0.75	0.86
21	A"	899	859	3.38	0.24	0.75	0.86
22	A"	707	676	12.90	15.01	0.75	0.86
23	A"	321	307	10.16	3.62	0.75	0.86
24	A"	185	177	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.430	0.000
O2	-1.105	1.046	0.000
C3	0.261	-0.775	1.347
C4	0.261	-0.775	-1.347
H5	1.177	-1.362	1.317
H6	1.177	-1.362	-1.317
H7	0.206	-0.209	2.273
H8	0.206	-0.209	-2.273
H9	-0.620	-1.403	1.238
H10	-0.620	-1.403	-1.238

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4988	1.8068	1.8068	2.4046	2.4046	2.3619	2.3619	2.3810	2.3810
O2	1.4988		2.6446	2.6446	3.5690	3.5690	2.9088	2.9088	2.7863	2.7863
C3	1.8068	2.6446		2.6937	1.0884	2.8772	1.0866	3.6643	1.0884	2.8021
C4	1.8068	2.6446	2.6937		2.8772	1.0884	3.6643	1.0866	2.8021	1.0884
H5	2.4046	3.5690	1.0884	2.8772		2.6334	1.7850	3.8934	1.7999	3.1238
H6	2.4046	3.5690	2.8772	1.0884	2.6334		3.8934	1.7850	3.1238	1.7999
H7	2.3619	2.9088	1.0866	3.6643	1.7850	3.8934		4.5463	1.7838	3.7993
H8	2.3619	2.9088	3.6643	1.0866	3.8934	1.7850	4.5463		3.7993	1.7838
H9	2.3810	2.7863	1.0884	2.8021	1.7999	3.1238	1.7838	3.7993		2.4751
H10	2.3810	2.7863	2.8021	1.0884	3.1238	1.7999	3.7993	1.7838	2.4751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.813	S1	C3	H7	106.774
S1	C3	H9	108.070	S1	C4	H6	109.813
S1	C4	H8	106.774	S1	C4	H10	108.070
O2	S1	C3	105.895	O2	S1	C4	105.895
C3	S1	C4	96.394	H5	C3	H7	110.302
H5	C3	H9	111.555	H6	C4	H8	110.302
H6	C4	H10	111.555	H7	C3	H9	110.186
H8	C4	H10	110.186

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

using model chemistry: M06-2X/aug-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	0.779
2	O	-0.824
3	C	-0.883
4	C	-0.883
5	H	0.313
6	H	0.313
7	H	0.276
8	H	0.276
9	H	0.317
10	H	0.317

	x	y	z	Total
	2.735	-3.262	0.000	4.257
CHELPG
AIM
ESP

	x	y	z
x	7.089	-0.652	0.000
y	-0.652	7.714	0.000
z	0.000	0.000	8.495

<r²>	101.117
(<r²>)^1/2	10.056

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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