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	hartrees
Energy at 0K	-552.870633
Energy at 298.15K	-552.877547
HF Energy	-552.870633
Nuclear repulsion energy	183.081676

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'	3195	3052	1.60	101.32	0.72	0.84
2	A'	3184	3042	6.31	104.01	0.75	0.86
3	A'	3072	2934	6.68	276.08	0.00	0.00
4	A'	1476	1410	28.30	1.48	0.65	0.79
5	A'	1455	1390	5.90	14.27	0.69	0.82
6	A'	1354	1293	13.02	3.04	0.03	0.07
7	A'	1102	1053	153.16	11.31	0.47	0.64
8	A'	1035	989	17.97	1.48	0.69	0.82
9	A'	971	927	10.94	3.34	0.75	0.86
10	A'	672	642	7.54	28.12	0.16	0.28
11	A'	368	351	8.44	1.69	0.18	0.30
12	A'	286	273	0.46	2.73	0.73	0.85
13	A'	231	221	0.39	0.09	0.74	0.85
14	A"	3194	3052	0.31	44.63	0.75	0.86
15	A"	3181	3039	0.04	10.04	0.75	0.86
16	A"	3070	2933	3.98	0.70	0.75	0.86
17	A"	1458	1392	0.03	17.09	0.75	0.86
18	A"	1440	1375	13.74	1.51	0.75	0.86
19	A"	1331	1271	4.60	0.08	0.75	0.86
20	A"	941	899	7.46	1.57	0.75	0.86
21	A"	901	861	2.42	0.01	0.75	0.86
22	A"	702	671	18.10	18.80	0.75	0.86
23	A"	311	297	9.19	4.75	0.75	0.86
24	A"	181	173	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.425	0.000
O2	-1.099	1.082	0.000
C3	0.259	-0.784	1.353
C4	0.259	-0.784	-1.353
H5	1.182	-1.371	1.330
H6	1.182	-1.371	-1.330
H7	0.204	-0.219	2.285
H8	0.204	-0.219	-2.285
H9	-0.620	-1.428	1.261
H10	-0.620	-1.428	-1.261

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5087	1.8140	1.8140	2.4174	2.4174	2.3747	2.3747	2.4076	2.4076
O2	1.5087		2.6749	2.6749	3.6036	3.6036	2.9345	2.9345	2.8494	2.8494
C3	1.8140	2.6749		2.7050	1.0937	2.8968	1.0918	3.6816	1.0936	2.8318
C4	1.8140	2.6749	2.7050		2.8968	1.0937	3.6816	1.0918	2.8318	1.0936
H5	2.4174	3.6036	1.0937	2.8968		2.6601	1.7874	3.9181	1.8042	3.1568
H6	2.4174	3.6036	2.8968	1.0937	2.6601		3.9181	1.7874	3.1568	1.8042
H7	2.3747	2.9345	1.0918	3.6816	1.7874	3.9181		4.5702	1.7856	3.8362
H8	2.3747	2.9345	3.6816	1.0918	3.9181	1.7874	4.5702		3.8362	1.7856
H9	2.4076	2.8494	1.0936	2.8318	1.8042	3.1568	1.7856	3.8362		2.5225
H10	2.4076	2.8494	2.8318	1.0936	3.1568	1.8042	3.8362	1.7856	2.5225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.002	S1	C3	H7	106.981
S1	C3	H9	109.280	S1	C4	H6	110.002
S1	C4	H8	106.981	S1	C4	H10	109.280
O2	S1	C3	106.871	O2	S1	C4	106.871
C3	S1	C4	96.418	H5	C3	H7	109.744
H5	C3	H9	111.154	H6	C4	H8	109.744
H6	C4	H10	111.154	H7	C3	H9	109.585
H8	C4	H10	109.585

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

using model chemistry: PBE1PBE/6-31+G**

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	0.702
2	O	-0.687
3	C	-0.634
4	C	-0.634
5	H	0.193
6	H	0.193
7	H	0.220
8	H	0.220
9	H	0.213
10	H	0.213

	x	y	z	Total
	2.795	-3.396	0.000	4.399
CHELPG
AIM
ESP

	x	y	z
x	6.732	-0.869	0.000
y	-0.869	7.294	0.000
z	0.000	0.000	7.821

<r²>	102.515
(<r²>)^1/2	10.125

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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