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	hartrees
Energy at 0K	-546.456759
Energy at 298.15K	-546.462986
HF Energy	-546.456759
Nuclear repulsion energy	174.422284

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'	3554	3138	0.02	56.60	0.73	0.85
2	A'	3550	3135	0.40	42.72	0.73	0.84
3	A'	3344	2953	3.46	75.40	0.00	0.01
4	A'	1675	1479	8.83	1.34	0.67	0.80
5	A'	1664	1469	2.18	23.64	0.73	0.84
6	A'	1467	1295	0.45	0.57	0.46	0.63
7	A'	1034	913	16.17	8.37	0.64	0.78
8	A'	1025	905	29.89	2.85	0.45	0.62
9	A'	922	814	18.23	7.92	0.53	0.69
10	A'	669	591	30.88	28.62	0.12	0.21
11	A'	340	300	5.62	1.86	0.39	0.56
12	A'	282	249	0.23	1.92	0.69	0.82
13	A'	155	136	0.21	0.15	0.72	0.84
14	A"	3552	3137	0.01	12.18	0.75	0.86
15	A"	3550	3135	0.00	5.45	0.75	0.86
16	A"	3343	2952	7.48	0.77	0.75	0.86
17	A"	1669	1474	0.73	28.60	0.75	0.86
18	A"	1658	1464	4.26	4.63	0.75	0.86
19	A"	1443	1274	2.52	0.65	0.75	0.86
20	A"	953	841	3.42	5.34	0.75	0.86
21	A"	931	822	2.04	0.68	0.75	0.86
22	A"	634	560	43.10	21.94	0.75	0.86
23	A"	276	244	1.18	5.18	0.75	0.86
24	A"	109	96	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.282	0.479	0.000
O2	-1.200	1.128	0.000
C3	0.282	-0.847	1.385
C4	0.282	-0.847	-1.385
H5	1.168	-1.483	1.275
H6	1.168	-1.483	-1.275
H7	0.314	-0.328	2.350
H8	0.314	-0.328	-2.350
H9	-0.631	-1.450	1.320
H10	-0.631	-1.450	-1.320

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6184	1.9174	1.9174	2.5013	2.5013	2.4845	2.4845	2.5098	2.5098
O2	1.6184		2.8317	2.8317	3.7484	3.7484	3.1519	3.1519	2.9527	2.9527
C3	1.9174	2.8317		2.7700	1.0959	2.8743	1.0957	3.7705	1.0962	2.9183
C4	1.9174	2.8317	2.7700		2.8743	1.0959	3.7705	1.0957	2.9183	1.0962
H5	2.5013	3.7484	1.0959	2.8743		2.5491	1.7938	3.8982	1.7998	3.1577
H6	2.5013	3.7484	2.8743	1.0959	2.5491		3.8982	1.7938	3.1577	1.7998
H7	2.4845	3.1519	1.0957	3.7705	1.7938	3.8982		4.6990	1.7918	3.9522
H8	2.4845	3.1519	3.7705	1.0957	3.8982	1.7938	4.6990		3.9522	1.7918
H9	2.5098	2.9527	1.0962	2.9183	1.7998	3.1577	1.7918	3.9522		2.6408
H10	2.5098	2.9527	2.9183	1.0962	3.1577	1.7998	3.9522	1.7918	2.6408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.157	S1	C3	H7	107.965
S1	C3	H9	109.759	S1	C4	H6	109.157
S1	C4	H8	107.965	S1	C4	H10	109.759
O2	S1	C3	106.116	O2	S1	C4	106.116
C3	S1	C4	92.495	H5	C3	H7	109.874
H5	C3	H9	110.384	H6	C4	H8	109.874
H6	C4	H10	110.384	H7	C3	H9	109.662
H8	C4	H10	109.662

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

using model chemistry: HSEh1PBE/STO-3G

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	0.512
2	O	-0.384
3	C	-0.318
4	C	-0.318
5	H	0.081
6	H	0.081
7	H	0.085
8	H	0.085
9	H	0.087
10	H	0.087

	x	y	z	Total
	2.023	-1.756	0.000	2.679
CHELPG
AIM
ESP

	x	y	z
x	3.070	-1.175	0.000
y	-1.175	3.771	0.000
z	0.000	0.000	4.363

<r²>	108.246
(<r²>)^1/2	10.404

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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