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	hartrees
Energy at 0K	-553.328873
Energy at 298.15K	-553.335701
HF Energy	-553.328873
Nuclear repulsion energy	183.348653

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	4.38	93.96	0.70	0.82
2	A'	3130	3130	13.10	96.16	0.75	0.86
3	A'	3031	3031	8.91	331.43	0.00	0.00
4	A'	1486	1486	15.22	0.84	0.72	0.83
5	A'	1465	1465	3.73	8.71	0.69	0.81
6	A'	1334	1334	7.20	2.66	0.06	0.11
7	A'	1095	1095	136.10	14.32	0.38	0.55
8	A'	1021	1021	14.61	0.47	0.70	0.82
9	A'	951	951	8.39	1.18	0.69	0.82
10	A'	635	635	7.87	28.98	0.13	0.22
11	A'	356	356	5.99	2.11	0.20	0.34
12	A'	271	271	0.26	3.36	0.70	0.82
13	A'	223	223	0.23	0.10	0.65	0.79
14	A"	3139	3139	2.17	38.26	0.75	0.86
15	A"	3126	3126	0.14	11.45	0.75	0.86
16	A"	3030	3030	4.82	1.85	0.75	0.86
17	A"	1468	1468	0.00	8.85	0.75	0.86
18	A"	1452	1452	7.80	0.76	0.75	0.86
19	A"	1313	1313	0.33	0.49	0.75	0.86
20	A"	923	923	7.39	0.56	0.75	0.86
21	A"	882	882	1.59	0.13	0.75	0.86
22	A"	661	661	15.01	15.06	0.75	0.86
23	A"	308	308	7.34	3.93	0.75	0.86
24	A"	182	182	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.429	0.000
O2	-1.092	1.077	0.000
C3	0.257	-0.787	1.355
C4	0.257	-0.787	-1.355
H5	1.178	-1.370	1.322
H6	1.178	-1.370	-1.322
H7	0.208	-0.220	2.282
H8	0.208	-0.220	-2.282
H9	-0.620	-1.426	1.257
H10	-0.620	-1.426	-1.257

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4967	1.8209	1.8209	2.4153	2.4153	2.3732	2.3732	2.4063	2.4063
O2	1.4967		2.6708	2.6708	3.5905	3.5905	2.9292	2.9292	2.8404	2.8404
C3	1.8209	2.6708		2.7106	1.0903	2.8911	1.0883	3.6821	1.0898	2.8290
C4	1.8209	2.6708	2.7106		2.8911	1.0903	3.6821	1.0883	2.8290	1.0898
H5	2.4153	3.5905	1.0903	2.8911		2.6450	1.7852	3.9065	1.8005	3.1452
H6	2.4153	3.5905	2.8911	1.0903	2.6450		3.9065	1.7852	3.1452	1.8005
H7	2.3732	2.9292	1.0883	3.6821	1.7852	3.9065		4.5648	1.7866	3.8301
H8	2.3732	2.9292	3.6821	1.0883	3.9065	1.7852	4.5648		3.8301	1.7866
H9	2.4063	2.8404	1.0898	2.8290	1.8005	3.1452	1.7866	3.8301		2.5144
H10	2.4063	2.8404	2.8290	1.0898	3.1452	1.8005	3.8301	1.7866	2.5144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.556	S1	C3	H7	106.597
S1	C3	H9	108.920	S1	C4	H6	109.556
S1	C4	H8	106.597	S1	C4	H10	108.920
O2	S1	C3	106.820	O2	S1	C4	106.820
C3	S1	C4	96.196	H5	C3	H7	110.060
H5	C3	H9	111.355	H6	C4	H8	110.060
H6	C4	H10	111.355	H7	C3	H9	110.228
H8	C4	H10	110.228

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	1.139
2	O	-0.961
3	C	-1.409
4	C	-1.409
5	H	0.414
6	H	0.414
7	H	0.506
8	H	0.506
9	H	0.399
10	H	0.399

	x	y	z	Total
	2.415	-3.145	0.000	3.966
CHELPG
AIM
ESP

	x	y	z
x	7.349	-0.705	0.000
y	-0.705	8.124	0.000
z	0.000	0.000	8.838

<r²>	102.173
(<r²>)^1/2	10.108

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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