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	hartrees
Energy at 0K	-553.029220
Energy at 298.15K	-553.035774
HF Energy	-553.029220
Nuclear repulsion energy	175.099556

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'	3246	3246	4.89	81.82	0.72	0.84
2	A'	3240	3240	18.59	89.24	0.72	0.83
3	A'	3101	3101	16.45	253.49	0.00	0.00
4	A'	1512	1512	36.05	2.33	0.64	0.78
5	A'	1489	1489	9.85	20.60	0.75	0.85
6	A'	1410	1410	7.58	4.85	0.10	0.17
7	A'	1074	1074	24.15	13.84	0.66	0.79
8	A'	1048	1048	15.97	8.33	0.72	0.84
9	A'	750	750	22.73	7.48	0.62	0.76
10	A'	620	620	5.50	57.86	0.09	0.17
11	A'	314	314	6.70	3.71	0.47	0.64
12	A'	254	254	2.29	3.94	0.74	0.85
13	A'	194	194	0.46	0.12	0.68	0.81
14	A"	3244	3244	2.99	40.06	0.75	0.86
15	A"	3239	3239	0.02	8.73	0.75	0.86
16	A"	3102	3102	10.54	1.96	0.75	0.86
17	A"	1497	1497	1.85	24.33	0.75	0.86
18	A"	1475	1475	17.64	3.13	0.75	0.86
19	A"	1387	1387	3.02	0.64	0.75	0.86
20	A"	1006	1006	0.14	14.39	0.75	0.86
21	A"	965	965	2.38	0.83	0.75	0.86
22	A"	657	657	5.05	34.35	0.75	0.86
23	A"	270	270	12.54	7.29	0.75	0.86
24	A"	142	142	0.02	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.303	0.450	0.000
O2	-1.277	1.011	0.000
C3	0.303	-0.780	1.414
C4	0.303	-0.780	-1.414
H5	1.229	-1.356	1.417
H6	1.229	-1.356	-1.417
H7	0.206	-0.193	2.327
H8	0.206	-0.193	-2.327
H9	-0.573	-1.416	1.284
H10	-0.573	-1.416	-1.284

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6764	1.8746	1.8746	2.4753	2.4753	2.4156	2.4156	2.4286	2.4286
O2	1.6764		2.7756	2.7756	3.7269	3.7269	3.0101	3.0101	2.8343	2.8343
C3	1.8746	2.7756		2.8290	1.0906	3.0344	1.0891	3.7881	1.0905	2.9072
C4	1.8746	2.7756	2.8290		3.0344	1.0906	3.7881	1.0891	2.9072	1.0905
H5	2.4753	3.7269	1.0906	3.0344		2.8343	1.7961	4.0515	1.8084	3.2476
H6	2.4753	3.7269	3.0344	1.0906	2.8343		4.0515	1.7961	3.2476	1.8084
H7	2.4156	3.0101	1.0891	3.7881	1.7961	4.0515		4.6531	1.7865	3.8907
H8	2.4156	3.0101	3.7881	1.0891	4.0515	1.7961	4.6531		3.8907	1.7865
H9	2.4286	2.8343	1.0905	2.9072	1.8084	3.2476	1.7865	3.8907		2.5673
H10	2.4286	2.8343	2.9072	1.0905	3.2476	1.8084	3.8907	1.7865	2.5673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.376	S1	C3	H7	106.140
S1	C3	H9	106.990	S1	C4	H6	110.376
S1	C4	H8	106.140	S1	C4	H10	106.990
O2	S1	C3	102.682	O2	S1	C4	102.682
C3	S1	C4	97.976	H5	C3	H7	110.979
H5	C3	H9	112.016	H6	C4	H8	110.979
H6	C4	H10	112.016	H7	C3	H9	110.100
H8	C4	H10	110.100

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

using model chemistry: wB97X-D/SDD

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	0.706
2	O	-0.711
3	C	-0.775
4	C	-0.775
5	H	0.231
6	H	0.231
7	H	0.275
8	H	0.275
9	H	0.270
10	H	0.270

	x	y	z	Total
	3.914	-3.845	0.000	5.486
CHELPG
AIM
ESP

	x	y	z
x	5.994	-1.334	0.000
y	-1.334	6.057	0.000
z	0.000	0.000	7.142

<r²>	108.709
(<r²>)^1/2	10.426

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

using model chemistry: wB97X-D/SDD

States and conformations

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