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	hartrees
Energy at 0K	-546.690026
Energy at 298.15K	-546.696319
HF Energy	-546.690026
Nuclear repulsion energy	174.534852

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'	3542	3542	0.03	57.27	0.73	0.85
2	A'	3537	3537	0.27	43.09	0.73	0.84
3	A'	3336	3336	3.01	74.44	0.00	0.01
4	A'	1679	1679	8.96	1.15	0.64	0.78
5	A'	1667	1667	2.02	24.26	0.73	0.84
6	A'	1488	1488	0.34	0.71	0.35	0.52
7	A'	1047	1047	17.79	8.51	0.64	0.78
8	A'	1027	1027	22.39	3.51	0.59	0.74
9	A'	913	913	22.74	6.88	0.45	0.62
10	A'	681	681	31.34	31.99	0.12	0.22
11	A'	344	344	6.12	1.78	0.40	0.57
12	A'	292	292	0.32	1.93	0.71	0.83
13	A'	163	163	0.26	0.17	0.72	0.83
14	A"	3540	3540	0.00	11.67	0.75	0.86
15	A"	3537	3537	0.00	6.48	0.75	0.86
16	A"	3335	3335	6.74	0.84	0.75	0.86
17	A"	1672	1672	0.79	29.07	0.75	0.86
18	A"	1661	1661	4.09	5.03	0.75	0.86
19	A"	1464	1464	3.31	0.60	0.75	0.86
20	A"	967	967	2.98	5.38	0.75	0.86
21	A"	945	945	1.79	0.60	0.75	0.86
22	A"	654	654	40.40	25.29	0.75	0.86
23	A"	282	282	1.73	5.15	0.75	0.86
24	A"	110	110	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.284	0.478	0.000
O2	-1.208	1.117	0.000
C3	0.284	-0.841	1.383
C4	0.284	-0.841	-1.383
H5	1.171	-1.477	1.278
H6	1.171	-1.477	-1.278
H7	0.312	-0.322	2.349
H8	0.312	-0.322	-2.349
H9	-0.628	-1.447	1.319
H10	-0.628	-1.447	-1.319

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6237	1.9112	1.9112	2.4987	2.4987	2.4821	2.4821	2.5056	2.5056
O2	1.6237		2.8241	2.8241	3.7454	3.7454	3.1471	3.1471	2.9415	2.9415
C3	1.9112	2.8241		2.7668	1.0971	2.8766	1.0968	3.7688	1.0974	2.9157
C4	1.9112	2.8241	2.7668		2.8766	1.0971	3.7688	1.0968	2.9157	1.0974
H5	2.4987	3.7454	1.0971	2.8766		2.5558	1.7947	3.9026	1.8003	3.1594
H6	2.4987	3.7454	2.8766	1.0971	2.5558		3.9026	1.7947	3.1594	1.8003
H7	2.4821	3.1471	1.0968	3.7688	1.7947	3.9026		4.6989	1.7923	3.9504
H8	2.4821	3.1471	3.7688	1.0968	3.9026	1.7947	4.6989		3.9504	1.7923
H9	2.5056	2.9415	1.0974	2.9157	1.8003	3.1594	1.7923	3.9504		2.6374
H10	2.5056	2.9415	2.9157	1.0974	3.1594	1.8003	3.9504	1.7923	2.6374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.314	S1	C3	H7	108.138
S1	C3	H9	109.797	S1	C4	H6	109.314
S1	C4	H8	108.138	S1	C4	H10	109.797
O2	S1	C3	105.763	O2	S1	C4	105.763
C3	S1	C4	92.741	H5	C3	H7	109.778
H5	C3	H9	110.243	H6	C4	H8	109.778
H6	C4	H10	110.243	H7	C3	H9	109.537
H8	C4	H10	109.537

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

using model chemistry: wB97X-D/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	0.521
2	O	-0.394
3	C	-0.311
4	C	-0.311
5	H	0.079
6	H	0.079
7	H	0.083
8	H	0.083
9	H	0.085
10	H	0.085

	x	y	z	Total
	2.120	-1.806	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	3.094	-1.174	0.000
y	-1.174	3.750	0.000
z	0.000	0.000	4.386

<r²>	108.045
(<r²>)^1/2	10.394

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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