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	hartrees
Energy at 0K	-553.001151
Energy at 298.15K	-553.008096
HF Energy	-553.001151
Nuclear repulsion energy	184.993252

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'	3167	3167	2.83	96.35	0.71	0.83
2	A'	3159	3159	8.37	94.04	0.74	0.85
3	A'	3053	3053	6.12	297.64	0.00	0.00
4	A'	1469	1469	19.07	1.68	0.75	0.86
5	A'	1446	1446	4.69	12.10	0.71	0.83
6	A'	1331	1331	14.17	1.66	0.10	0.17
7	A'	1147	1147	141.47	9.92	0.50	0.67
8	A'	1024	1024	16.72	1.16	0.45	0.62
9	A'	958	958	5.64	2.51	0.72	0.84
10	A'	671	671	7.44	22.86	0.11	0.20
11	A'	376	376	6.55	1.46	0.40	0.57
12	A'	287	287	0.45	2.30	0.71	0.83
13	A'	233	233	0.42	0.11	0.65	0.79
14	A"	3166	3166	0.91	40.01	0.75	0.86
15	A"	3155	3155	0.06	9.85	0.75	0.86
16	A"	3052	3052	3.11	0.59	0.75	0.86
17	A"	1449	1449	0.02	12.75	0.75	0.86
18	A"	1432	1432	9.78	1.15	0.75	0.86
19	A"	1310	1310	3.19	0.05	0.75	0.86
20	A"	926	926	10.12	2.07	0.75	0.86
21	A"	885	885	2.93	0.02	0.75	0.86
22	A"	696	696	16.93	11.46	0.75	0.86
23	A"	324	324	9.07	3.18	0.75	0.86
24	A"	188	188	0.00	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.255	0.423	0.000
O2	-1.081	1.064	0.000
C3	0.255	-0.776	1.342
C4	0.255	-0.776	-1.342
H5	1.177	-1.358	1.322
H6	1.177	-1.358	-1.322
H7	0.197	-0.208	2.270
H8	0.197	-0.208	-2.270
H9	-0.620	-1.419	1.246
H10	-0.620	-1.419	-1.246

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4819	1.7998	1.7998	2.4024	2.4024	2.3565	2.3565	2.3899	2.3899
O2	1.4819		2.6403	2.6403	3.5655	3.5655	2.8989	2.8989	2.8156	2.8156
C3	1.7998	2.6403		2.6843	1.0905	2.8788	1.0889	3.6565	1.0905	2.8064
C4	1.7998	2.6403	2.6843		2.8788	1.0905	3.6565	1.0889	2.8064	1.0905
H5	2.4024	3.5655	1.0905	2.8788		2.6443	1.7831	3.8964	1.7997	3.1347
H6	2.4024	3.5655	2.8788	1.0905	2.6443		3.8964	1.7831	3.1347	1.7997
H7	2.3565	2.8989	1.0889	3.6565	1.7831	3.8964		4.5392	1.7841	3.8066
H8	2.3565	2.8989	3.6565	1.0889	3.8964	1.7831	4.5392		3.8066	1.7841
H9	2.3899	2.8156	1.0905	2.8064	1.7997	3.1347	1.7841	3.8066		2.4911
H10	2.3899	2.8156	2.8064	1.0905	3.1347	1.7997	3.8066	1.7841	2.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.005	S1	C3	H7	106.729
S1	C3	H9	109.082	S1	C4	H6	110.005
S1	C4	H8	106.729	S1	C4	H10	109.082
O2	S1	C3	106.733	O2	S1	C4	106.733
C3	S1	C4	96.441	H5	C3	H7	109.805
H5	C3	H9	111.218	H6	C4	H8	109.805
H6	C4	H10	111.218	H7	C3	H9	109.896
H8	C4	H10	109.896

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.459
2	O	-0.550
3	C	-0.285
4	C	-0.285
5	H	0.098
6	H	0.098
7	H	0.125
8	H	0.125
9	H	0.108
10	H	0.108

	x	y	z	Total
	2.423	-3.113	0.000	3.945
CHELPG
AIM
ESP

	x	y	z
x	6.533	-0.695	0.000
y	-0.695	7.220	0.000
z	0.000	0.000	8.021

<r²>	100.559
(<r²>)^1/2	10.028

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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