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	hartrees
Energy at 0K	-553.306363
Energy at 298.15K	-553.313194
HF Energy	-553.306363
Nuclear repulsion energy	182.700232

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'	3143	3143	3.16	89.55	0.70	0.83
2	A'	3135	3135	10.17	94.51	0.75	0.86
3	A'	3040	3040	7.83	323.91	0.00	0.00
4	A'	1476	1476	16.80	0.88	0.71	0.83
5	A'	1455	1455	4.57	8.42	0.69	0.82
6	A'	1333	1333	7.84	3.54	0.05	0.10
7	A'	1080	1080	136.15	13.33	0.38	0.56
8	A'	1024	1024	15.79	0.43	0.71	0.83
9	A'	954	954	10.96	1.31	0.67	0.81
10	A'	628	628	8.63	31.26	0.12	0.22
11	A'	365	365	6.68	2.34	0.19	0.33
12	A'	279	279	0.32	3.41	0.70	0.83
13	A'	222	222	0.29	0.09	0.64	0.78
14	A"	3143	3143	1.19	38.16	0.75	0.86
15	A"	3130	3130	0.09	11.45	0.75	0.86
16	A"	3038	3038	3.94	1.56	0.75	0.86
17	A"	1459	1459	0.02	8.64	0.75	0.86
18	A"	1442	1442	8.62	0.73	0.75	0.86
19	A"	1312	1312	0.84	0.78	0.75	0.86
20	A"	928	928	6.88	0.48	0.75	0.86
21	A"	892	892	1.77	0.15	0.75	0.86
22	A"	657	657	16.01	16.36	0.75	0.86
23	A"	314	314	8.20	4.10	0.75	0.86
24	A"	180	180	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.260	0.429	0.000
O2	-1.101	1.072	0.000
C3	0.260	-0.786	1.366
C4	0.260	-0.786	-1.366
H5	1.179	-1.368	1.339
H6	1.179	-1.368	-1.339
H7	0.208	-0.213	2.289
H8	0.208	-0.213	-2.289
H9	-0.618	-1.423	1.271
H10	-0.618	-1.423	-1.271

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5047	1.8279	1.8279	2.4223	2.4223	2.3775	2.3775	2.4115	2.4115
O2	1.5047		2.6774	2.6774	3.5980	3.5980	2.9331	2.9331	2.8418	2.8418
C3	1.8279	2.6774		2.7324	1.0891	2.9157	1.0871	3.6999	1.0886	2.8518
C4	1.8279	2.6774	2.7324		2.9157	1.0891	3.6999	1.0871	2.8518	1.0886
H5	2.4223	3.5980	1.0891	2.9157		2.6771	1.7835	3.9288	1.7990	3.1691
H6	2.4223	3.5980	2.9157	1.0891	2.6771		3.9288	1.7835	3.1691	1.7990
H7	2.3775	2.9331	1.0871	3.6999	1.7835	3.9288		4.5775	1.7840	3.8498
H8	2.3775	2.9331	3.6999	1.0871	3.9288	1.7835	4.5775		3.8498	1.7840
H9	2.4115	2.8418	1.0886	2.8518	1.7990	3.1691	1.7840	3.8498		2.5426
H10	2.4115	2.8418	2.8518	1.0886	3.1691	1.7990	3.8498	1.7840	2.5426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.666	S1	C3	H7	106.507
S1	C3	H9	108.896	S1	C4	H6	109.666
S1	C4	H8	106.507	S1	C4	H10	108.896
O2	S1	C3	106.505	O2	S1	C4	106.505
C3	S1	C4	96.733	H5	C3	H7	110.079
H5	C3	H9	111.405	H6	C4	H8	110.079
H6	C4	H10	111.405	H7	C3	H9	110.157
H8	C4	H10	110.157

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

using model chemistry: B3LYPultrafine/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	1.316
2	O	-1.162
3	C	-0.798
4	C	-0.798
5	H	0.295
6	H	0.295
7	H	0.325
8	H	0.325
9	H	0.102
10	H	0.102

	x	y	z	Total
	2.595	-3.202	0.000	4.122
CHELPG
AIM
ESP

	x	y	z
x	7.398	-0.708	0.000
y	-0.708	8.140	0.000
z	0.000	0.000	8.895

<r²>	103.007
(<r²>)^1/2	10.149

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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