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	hartrees
Energy at 0K	-553.223559
Energy at 298.15K	-553.230348
HF Energy	-553.223559
Nuclear repulsion energy	182.864646

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'	3099	3057	6.46	101.62	0.70	0.82
2	A'	3090	3048	17.22	102.24	0.75	0.86
3	A'	2988	2947	9.90	312.21	0.00	0.00
4	A'	1448	1428	15.14	1.67	0.75	0.86
5	A'	1426	1407	3.42	13.34	0.70	0.83
6	A'	1299	1282	8.22	1.25	0.13	0.23
7	A'	1093	1078	126.03	11.06	0.45	0.62
8	A'	1000	986	14.82	1.23	0.50	0.66
9	A'	932	920	6.67	3.42	0.69	0.82
10	A'	602	594	10.47	24.75	0.11	0.20
11	A'	367	362	5.34	2.01	0.36	0.53
12	A'	283	279	0.35	2.78	0.72	0.84
13	A'	226	223	0.42	0.13	0.64	0.78
14	A"	3098	3056	3.47	42.45	0.75	0.86
15	A"	3086	3044	0.13	10.77	0.75	0.86
16	A"	2986	2946	6.79	1.13	0.75	0.86
17	A"	1429	1409	0.00	13.72	0.75	0.86
18	A"	1413	1394	7.47	1.28	0.75	0.86
19	A"	1278	1260	0.57	0.03	0.75	0.86
20	A"	902	890	6.85	2.38	0.75	0.86
21	A"	869	857	1.98	0.06	0.75	0.86
22	A"	627	619	20.28	13.08	0.75	0.86
23	A"	312	308	7.01	3.85	0.75	0.86
24	A"	179	177	0.00	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.433	0.000
O2	-1.089	1.083	0.000
C3	0.257	-0.793	1.358
C4	0.257	-0.793	-1.358
H5	1.180	-1.379	1.328
H6	1.180	-1.379	-1.328
H7	0.203	-0.226	2.290
H8	0.203	-0.226	-2.290
H9	-0.623	-1.434	1.256
H10	-0.623	-1.434	-1.256

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4944	1.8300	1.8300	2.4290	2.4290	2.3834	2.3834	2.4166	2.4166
O2	1.4944		2.6787	2.6787	3.6018	3.6018	2.9370	2.9370	2.8515	2.8515
C3	1.8300	2.6787		2.7163	1.0938	2.9001	1.0920	3.6921	1.0934	2.8320
C4	1.8300	2.6787	2.7163		2.9001	1.0938	3.6921	1.0920	2.8320	1.0934
H5	2.4290	3.6018	1.0938	2.9001		2.6558	1.7913	3.9206	1.8055	3.1516
H6	2.4290	3.6018	2.9001	1.0938	2.6558		3.9206	1.7913	3.1516	1.8055
H7	2.3834	2.9370	1.0920	3.6921	1.7913	3.9206		4.5795	1.7918	3.8362
H8	2.3834	2.9370	3.6921	1.0920	3.9206	1.7913	4.5795		3.8362	1.7918
H9	2.4166	2.8515	1.0934	2.8320	1.8055	3.1516	1.7918	3.8362		2.5124
H10	2.4166	2.8515	2.8320	1.0934	3.1516	1.8055	3.8362	1.7918	2.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.778	S1	C3	H7	106.567
S1	C3	H9	108.892	S1	C4	H6	109.778
S1	C4	H8	106.567	S1	C4	H10	108.892
O2	S1	C3	106.936	O2	S1	C4	106.936
C3	S1	C4	95.832	H5	C3	H7	110.071
H5	C3	H9	111.268	H6	C4	H8	110.071
H6	C4	H10	111.268	H7	C3	H9	110.145
H8	C4	H10	110.145

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

using model chemistry: B97D3/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	0.437
2	O	-0.526
3	C	-0.218
4	C	-0.218
5	H	0.075
6	H	0.075
7	H	0.100
8	H	0.100
9	H	0.087
10	H	0.087

	x	y	z	Total
	2.306	-2.952	0.000	3.746
CHELPG
AIM
ESP

	x	y	z
x	6.762	-0.791	0.000
y	-0.791	7.593	0.000
z	0.000	0.000	8.407

<r²>	102.589
(<r²>)^1/2	10.129

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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