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	hartrees
Energy at 0K	-552.925583
Energy at 298.15K	-552.932262
HF Energy	-552.925583
Nuclear repulsion energy	181.721570

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'	3085	3085	2.74	92.69	0.71	0.83
2	A'	3075	3075	8.48	98.44	0.75	0.86
3	A'	2974	2974	7.14	357.63	0.00	0.00
4	A'	1420	1420	17.36	0.89	0.71	0.83
5	A'	1399	1399	4.43	9.29	0.67	0.80
6	A'	1267	1267	10.19	2.42	0.07	0.13
7	A'	1061	1061	128.42	17.48	0.33	0.50
8	A'	980	980	13.31	0.64	0.51	0.68
9	A'	912	912	6.25	0.81	0.73	0.84
10	A'	607	607	10.91	26.25	0.15	0.26
11	A'	351	351	5.11	2.53	0.18	0.30
12	A'	269	269	0.28	3.98	0.70	0.82
13	A'	215	215	0.22	0.13	0.63	0.78
14	A"	3084	3084	0.75	40.20	0.75	0.86
15	A"	3072	3072	0.08	12.13	0.75	0.86
16	A"	2972	2972	3.44	2.72	0.75	0.86
17	A"	1401	1401	0.00	9.10	0.75	0.86
18	A"	1384	1384	8.96	0.63	0.75	0.86
19	A"	1246	1246	1.65	0.29	0.75	0.86
20	A"	885	885	6.83	0.56	0.75	0.86
21	A"	851	851	2.29	0.18	0.75	0.86
22	A"	631	631	17.91	14.72	0.75	0.86
23	A"	300	300	6.29	4.28	0.75	0.86
24	A"	172	172	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.433	0.000
O2	-1.107	1.085	0.000
C3	0.261	-0.795	1.365
C4	0.261	-0.795	-1.365
H5	1.188	-1.381	1.332
H6	1.188	-1.381	-1.332
H7	0.210	-0.221	2.297
H8	0.210	-0.221	-2.297
H9	-0.624	-1.435	1.262
H10	-0.624	-1.435	-1.262

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5155	1.8359	1.8359	2.4346	2.4346	2.3885	2.3885	2.4225	2.4225
O2	1.5155		2.6957	2.6957	3.6228	3.6228	2.9519	2.9519	2.8596	2.8596
C3	1.8359	2.6957		2.7292	1.0976	2.9113	1.0957	3.7063	1.0972	2.8451
C4	1.8359	2.6957	2.7292		2.9113	1.0976	3.7063	1.0957	2.8451	1.0972
H5	2.4346	3.6228	1.0976	2.9113		2.6641	1.7984	3.9333	1.8143	3.1651
H6	2.4346	3.6228	2.9113	1.0976	2.6641		3.9333	1.7984	3.1651	1.8143
H7	2.3885	2.9519	1.0957	3.7063	1.7984	3.9333		4.5932	1.7999	3.8519
H8	2.3885	2.9519	3.7063	1.0957	3.9333	1.7984	4.5932		3.8519	1.7999
H9	2.4225	2.8596	1.0972	2.8451	1.8143	3.1651	1.7999	3.8519		2.5248
H10	2.4225	2.8596	2.8451	1.0972	3.1651	1.8143	3.8519	1.7999	2.5248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.600	S1	C3	H7	106.374
S1	C3	H9	108.741	S1	C4	H6	109.600
S1	C4	H8	106.374	S1	C4	H10	108.741
O2	S1	C3	106.706	O2	S1	C4	106.706
C3	S1	C4	96.029	H5	C3	H7	110.154
H5	C3	H9	111.501	H6	C4	H8	110.154
H6	C4	H10	111.501	H7	C3	H9	110.325
H8	C4	H10	110.325

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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	1.376
2	O	-1.084
3	C	-0.608
4	C	-0.608
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.206
9	H	0.050
10	H	0.050

	x	y	z	Total
	2.419	-3.065	0.000	3.904
CHELPG
AIM
ESP

	x	y	z
x	7.771	-0.774	0.000
y	-0.774	8.607	0.000
z	0.000	0.000	9.321

<r²>	103.746
(<r²>)^1/2	10.186

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

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