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	hartrees
Energy at 0K	-553.182762
Energy at 298.15K	-553.189539
HF Energy	-553.182762
Nuclear repulsion energy	182.501083

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'	3197	3062	2.32	90.09	0.70	0.82
2	A'	3185	3051	8.07	92.47	0.75	0.86
3	A'	3067	2938	7.66	321.21	0.00	0.00
4	A'	1441	1381	18.23	0.70	0.69	0.81
5	A'	1419	1359	4.12	8.57	0.70	0.82
6	A'	1300	1245	8.44	2.92	0.05	0.09
7	A'	1062	1017	127.77	11.05	0.41	0.59
8	A'	1007	965	14.01	0.34	0.64	0.78
9	A'	937	897	7.40	1.27	0.74	0.85
10	A'	660	632	6.80	30.46	0.12	0.21
11	A'	348	333	6.93	1.67	0.23	0.37
12	A'	271	259	0.55	3.25	0.72	0.84
13	A'	214	205	0.29	0.09	0.65	0.79
14	A"	3197	3062	0.75	35.61	0.75	0.86
15	A"	3182	3049	0.06	11.24	0.75	0.86
16	A"	3066	2937	3.57	1.55	0.75	0.86
17	A"	1421	1362	0.00	9.12	0.75	0.86
18	A"	1404	1345	8.87	0.59	0.75	0.86
19	A"	1277	1223	1.09	0.50	0.75	0.86
20	A"	912	874	6.67	0.65	0.75	0.86
21	A"	871	834	2.42	0.14	0.75	0.86
22	A"	686	657	12.25	15.31	0.75	0.86
23	A"	303	290	9.06	3.89	0.75	0.86
24	A"	163	156	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.427	0.000
O2	-1.125	1.061	0.000
C3	0.265	-0.780	1.356
C4	0.265	-0.780	-1.356
H5	1.194	-1.358	1.334
H6	1.194	-1.358	-1.334
H7	0.202	-0.204	2.283
H8	0.202	-0.204	-2.283
H9	-0.613	-1.423	1.250
H10	-0.613	-1.423	-1.250

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5276	1.8156	1.8156	2.4150	2.4150	2.3696	2.3696	2.4000	2.4000
O2	1.5276		2.6758	2.6758	3.6072	3.6072	2.9281	2.9281	2.8280	2.8280
C3	1.8156	2.6758		2.7127	1.0948	2.9047	1.0927	3.6852	1.0941	2.8250
C4	1.8156	2.6758	2.7127		2.9047	1.0948	3.6852	1.0927	2.8250	1.0941
H5	2.4150	3.6072	1.0948	2.9047		2.6685	1.7936	3.9245	1.8105	3.1545
H6	2.4150	3.6072	2.9047	1.0948	2.6685		3.9245	1.7936	3.1545	1.8105
H7	2.3696	2.9281	1.0927	3.6852	1.7936	3.9245		4.5661	1.7937	3.8256
H8	2.3696	2.9281	3.6852	1.0927	3.9245	1.7936	4.5661		3.8256	1.7937
H9	2.4000	2.8280	1.0941	2.8250	1.8105	3.1545	1.7937	3.8256		2.5007
H10	2.4000	2.8280	2.8250	1.0941	3.1545	1.8105	3.8256	1.7937	2.5007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.657	S1	C3	H7	106.468
S1	C3	H9	108.585	S1	C4	H6	109.657
S1	C4	H8	106.468	S1	C4	H10	108.585
O2	S1	C3	106.012	O2	S1	C4	106.012
C3	S1	C4	96.669	H5	C3	H7	110.160
H5	C3	H9	111.607	H6	C4	H8	110.160
H6	C4	H10	111.607	H7	C3	H9	110.217
H8	C4	H10	110.217

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.833
2	O	-0.887
3	C	0.446
4	C	0.446
5	H	-0.134
6	H	-0.134
7	H	-0.149
8	H	-0.149
9	H	-0.136
10	H	-0.136

	x	y	z	Total
	2.754	-3.301	0.000	4.298
CHELPG
AIM
ESP

	x	y	z
x	7.322	-0.782	0.000
y	-0.782	7.947	0.000
z	0.000	0.000	8.668

<r²>	102.529
(<r²>)^1/2	10.126

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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