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	hartrees
Energy at 0K	-553.251235
Energy at 298.15K	-553.258176
HF Energy	-553.251235
Nuclear repulsion energy	185.452288

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'	3173	3173	2.57	92.20	0.71	0.83
2	A'	3164	3164	8.04	88.46	0.74	0.85
3	A'	3059	3059	6.05	301.07	0.00	0.00
4	A'	1475	1475	18.03	0.91	0.72	0.84
5	A'	1453	1453	4.52	8.38	0.70	0.82
6	A'	1333	1333	13.63	2.72	0.05	0.09
7	A'	1146	1146	151.17	12.57	0.45	0.62
8	A'	1023	1023	15.43	0.36	0.75	0.86
9	A'	956	956	5.32	0.87	0.74	0.85
10	A'	674	674	7.10	25.23	0.13	0.23
11	A'	367	367	6.54	1.62	0.23	0.38
12	A'	281	281	0.33	2.82	0.71	0.83
13	A'	235	235	0.25	0.08	0.56	0.72
14	A"	3172	3172	0.92	36.33	0.75	0.86
15	A"	3160	3160	0.09	10.16	0.75	0.86
16	A"	3058	3058	2.97	1.22	0.75	0.86
17	A"	1456	1456	0.02	8.91	0.75	0.86
18	A"	1438	1438	9.39	0.79	0.75	0.86
19	A"	1312	1312	2.68	0.47	0.75	0.86
20	A"	927	927	10.30	0.56	0.75	0.86
21	A"	885	885	2.99	0.17	0.75	0.86
22	A"	699	699	14.75	12.56	0.75	0.86
23	A"	320	320	8.36	3.60	0.75	0.86
24	A"	189	189	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.255	0.424	0.000
O2	-1.080	1.061	0.000
C3	0.255	-0.775	1.337
C4	0.255	-0.775	-1.337
H5	1.172	-1.359	1.308
H6	1.172	-1.359	-1.308
H7	0.204	-0.213	2.265
H8	0.204	-0.213	-2.265
H9	-0.621	-1.411	1.239
H10	-0.621	-1.411	-1.239

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4791	1.7959	1.7959	2.3933	2.3933	2.3531	2.3531	2.3813	2.3813
O2	1.4791		2.6343	2.6343	3.5544	3.5544	2.8985	2.8985	2.8030	2.8030
C3	1.7959	2.6343		2.6748	1.0873	2.8598	1.0854	3.6460	1.0872	2.7950
C4	1.7959	2.6343	2.6748		2.8598	1.0873	3.6460	1.0854	2.7950	1.0872
H5	2.3933	3.5544	1.0873	2.8598		2.6156	1.7786	3.8744	1.7949	3.1153
H6	2.3933	3.5544	2.8598	1.0873	2.6156		3.8744	1.7786	3.1153	1.7949
H7	2.3531	2.8985	1.0854	3.6460	1.7786	3.8744		4.5295	1.7802	3.7943
H8	2.3531	2.8985	3.6460	1.0854	3.8744	1.7786	4.5295		3.7943	1.7802
H9	2.3813	2.8030	1.0872	2.7950	1.7949	3.1153	1.7802	3.7943		2.4787
H10	2.3813	2.8030	2.7950	1.0872	3.1153	1.7949	3.7943	1.7802	2.4787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.759	S1	C3	H7	106.902
S1	C3	H9	108.876	S1	C4	H6	109.759
S1	C4	H8	106.902	S1	C4	H10	108.876
O2	S1	C3	106.700	O2	S1	C4	106.700
C3	S1	C4	96.265	H5	C3	H7	109.891
H5	C3	H9	111.265	H6	C4	H8	109.891
H6	C4	H10	111.265	H7	C3	H9	110.042
H8	C4	H10	110.042

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.124
2	O	-0.451
3	C	-0.430
4	C	-0.430
5	H	0.198
6	H	0.198
7	H	0.187
8	H	0.187
9	H	0.208
10	H	0.208

	x	y	z	Total
	2.453	-3.183	0.000	4.019
CHELPG
AIM
ESP

	x	y	z
x	7.022	-0.653	0.000
y	-0.653	7.681	0.000
z	0.000	0.000	8.380

<r²>	100.163
(<r²>)^1/2	10.008

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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