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	hartrees
Energy at 0K	-549.928241
Energy at 298.15K	-549.934592
HF Energy	-549.794847
Nuclear repulsion energy	173.209566

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'	3220	3220	2.28	103.80	0.73	0.84
2	A'	3215	3215	6.95	85.36	0.73	0.84
3	A'	3104	3104	5.73	169.09	0.00	0.01
4	A'	1554	1554	27.35	3.04	0.72	0.84
5	A'	1532	1532	5.13	27.79	0.72	0.84
6	A'	1382	1382	4.83	0.51	0.22	0.37
7	A'	1027	1027	28.52	10.39	0.72	0.83
8	A'	1004	1004	14.73	6.18	0.60	0.75
9	A'	878	878	36.88	7.49	0.67	0.80
10	A'	536	536	15.40	49.04	0.09	0.17
11	A'	304	304	4.79	2.98	0.39	0.56
12	A'	255	255	1.27	3.18	0.73	0.85
13	A'	173	173	0.94	0.30	0.59	0.74
14	A"	3218	3218	2.15	28.39	0.75	0.86
15	A"	3211	3211	0.04	6.69	0.75	0.86
16	A"	3103	3103	3.60	0.88	0.75	0.86
17	A"	1538	1538	1.76	36.45	0.75	0.86
18	A"	1518	1518	11.83	5.14	0.75	0.86
19	A"	1355	1355	0.10	0.14	0.75	0.86
20	A"	942	942	1.17	7.80	0.75	0.86
21	A"	910	910	0.69	2.30	0.75	0.86
22	A"	561	561	19.96	29.35	0.75	0.86
23	A"	232	232	3.01	7.25	0.75	0.86
24	A"	126	126	0.01	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.276	0.454	0.000
O2	-1.175	1.210	0.000
C3	0.276	-0.869	1.405
C4	0.276	-0.869	-1.405
H5	1.184	-1.461	1.297
H6	1.184	-1.461	-1.297
H7	0.270	-0.322	2.346
H8	0.270	-0.322	-2.346
H9	-0.624	-1.475	1.305
H10	-0.624	-1.475	-1.305

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6361	1.9294	1.9294	2.4844	2.4844	2.4705	2.4705	2.4968	2.4968
O2	1.6361		2.8983	2.8983	3.7921	3.7921	3.1519	3.1519	3.0360	3.0360
C3	1.9294	2.8983		2.8095	1.0893	2.9108	1.0883	3.7900	1.0896	2.9192
C4	1.9294	2.8983	2.8095		2.9108	1.0893	3.7900	1.0883	2.9192	1.0896
H5	2.4844	3.7921	1.0893	2.9108		2.5934	1.7983	3.9243	1.8077	3.1683
H6	2.4844	3.7921	2.9108	1.0893	2.5934		3.9243	1.7983	3.1683	1.8077
H7	2.4705	3.1519	1.0883	3.7900	1.7983	3.9243		4.6912	1.7917	3.9315
H8	2.4705	3.1519	3.7900	1.0883	3.9243	1.7983	4.6912		3.9315	1.7917
H9	2.4968	3.0360	1.0896	2.9192	1.8077	3.1683	1.7917	3.9315		2.6106
H10	2.4968	3.0360	2.9192	1.0896	3.1683	1.8077	3.9315	1.7917	2.6106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	107.489	S1	C3	H7	106.551
S1	C3	H9	108.358	S1	C4	H6	107.489
S1	C4	H8	106.551	S1	C4	H10	108.358
O2	S1	C3	108.473	O2	S1	C4	108.473
C3	S1	C4	93.449	H5	C3	H7	111.348
H5	C3	H9	112.128	H6	C4	H8	111.348
H6	C4	H10	112.128	H7	C3	H9	110.709
H8	C4	H10	110.709

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

using model chemistry: B2PLYP/3-21G

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	0.869
2	O	-0.586
3	C	-0.832
4	C	-0.832
5	H	0.215
6	H	0.215
7	H	0.240
8	H	0.240
9	H	0.236
10	H	0.236

	x	y	z	Total
	2.446	-3.068	0.000	3.923
CHELPG
AIM
ESP

	x	y	z
x	5.447	-1.362	0.001
y	-1.362	6.512	0.000
z	0.001	0.000	7.080

<r²>	112.160
(<r²>)^1/2	10.591

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

using model chemistry: B2PLYP/3-21G

States and conformations

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