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	hartrees
Energy at 0K	-553.307639
Energy at 298.15K	-553.314484
HF Energy	-553.307639
Nuclear repulsion energy	183.755672

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'	3140	3140	4.60	94.27	0.70	0.82
2	A'	3129	3129	13.43	93.49	0.75	0.86
3	A'	3031	3031	8.67	309.03	0.00	0.00
4	A'	1487	1487	15.84	0.89	0.72	0.84
5	A'	1465	1465	3.82	8.80	0.70	0.82
6	A'	1336	1336	8.23	2.90	0.05	0.09
7	A'	1106	1106	138.56	13.61	0.42	0.59
8	A'	1021	1021	14.09	0.36	0.70	0.83
9	A'	951	951	7.45	1.17	0.73	0.85
10	A'	638	638	7.54	27.31	0.13	0.23
11	A'	357	357	5.68	1.99	0.22	0.36
12	A'	272	272	0.27	3.22	0.72	0.83
13	A'	226	226	0.22	0.09	0.60	0.75
14	A"	3139	3139	2.32	38.80	0.75	0.86
15	A"	3126	3126	0.16	11.11	0.75	0.86
16	A"	3029	3029	4.82	1.86	0.75	0.86
17	A"	1468	1468	0.00	9.21	0.75	0.86
18	A"	1451	1451	8.08	0.76	0.75	0.86
19	A"	1314	1314	0.55	0.52	0.75	0.86
20	A"	922	922	8.22	0.51	0.75	0.86
21	A"	881	881	1.87	0.14	0.75	0.86
22	A"	665	665	15.16	14.40	0.75	0.86
23	A"	309	309	7.15	4.03	0.75	0.86
24	A"	184	184	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.428	0.000
O2	-1.087	1.076	0.000
C3	0.256	-0.785	1.352
C4	0.256	-0.785	-1.352
H5	1.177	-1.369	1.318
H6	1.177	-1.369	-1.318
H7	0.208	-0.218	2.280
H8	0.208	-0.218	-2.280
H9	-0.622	-1.424	1.255
H10	-0.622	-1.424	-1.255

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4918	1.8163	1.8163	2.4111	2.4111	2.3702	2.3702	2.4030	2.4030
O2	1.4918		2.6642	2.6642	3.5839	3.5839	2.9245	2.9245	2.8358	2.8358
C3	1.8163	2.6642		2.7037	1.0909	2.8840	1.0887	3.6762	1.0904	2.8237
C4	1.8163	2.6642	2.7037		2.8840	1.0909	3.6762	1.0887	2.8237	1.0904
H5	2.4111	3.5839	1.0909	2.8840		2.6361	1.7856	3.8999	1.8013	3.1400
H6	2.4111	3.5839	2.8840	1.0909	2.6361		3.8999	1.7856	3.1400	1.8013
H7	2.3702	2.9245	1.0887	3.6762	1.7856	3.8999		4.5600	1.7873	3.8258
H8	2.3702	2.9245	3.6762	1.0887	3.8999	1.7856	4.5600		3.8258	1.7873
H9	2.4030	2.8358	1.0904	2.8237	1.8013	3.1400	1.7873	3.8258		2.5094
H10	2.4030	2.8358	2.8237	1.0904	3.1400	1.8013	3.8258	1.7873	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.525	S1	C3	H7	106.661
S1	C3	H9	108.957	S1	C4	H6	109.525
S1	C4	H8	106.661	S1	C4	H10	108.957
O2	S1	C3	106.878	O2	S1	C4	106.878
C3	S1	C4	96.197	H5	C3	H7	110.019
H5	C3	H9	111.346	H6	C4	H8	110.019
H6	C4	H10	111.346	H7	C3	H9	110.212
H8	C4	H10	110.212

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.081
2	O	-0.426
3	C	-0.236
4	C	-0.236
5	H	0.136
6	H	0.136
7	H	0.126
8	H	0.126
9	H	0.147
10	H	0.147

	x	y	z	Total
	2.373	-3.158	0.000	3.951
CHELPG
AIM
ESP

	x	y	z
x	7.205	-0.717	0.000
y	-0.717	7.951	0.000
z	0.000	0.000	8.659

<r²>	101.809
(<r²>)^1/2	10.090

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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