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	hartrees
Energy at 0K	-553.187526
Energy at 298.15K	-553.194228
HF Energy	-553.187526
Nuclear repulsion energy	180.308003

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'	3112	3067	6.32	99.87	0.70	0.82
2	A'	3102	3057	17.66	109.74	0.75	0.86
3	A'	2997	2953	11.31	296.82	0.00	0.00
4	A'	1448	1427	19.14	2.54	0.73	0.84
5	A'	1428	1407	4.49	17.51	0.70	0.83
6	A'	1305	1286	6.45	0.89	0.17	0.29
7	A'	1040	1025	123.18	8.71	0.41	0.58
8	A'	997	982	14.30	4.34	0.61	0.76
9	A'	930	916	14.07	7.40	0.70	0.83
10	A'	582	574	12.65	29.95	0.12	0.21
11	A'	357	351	7.04	2.66	0.33	0.49
12	A'	274	270	0.45	3.05	0.72	0.83
13	A'	221	218	0.62	0.10	0.46	0.63
14	A"	3111	3066	3.51	42.74	0.75	0.86
15	A"	3098	3053	0.23	11.78	0.75	0.86
16	A"	2994	2951	7.42	0.94	0.75	0.86
17	A"	1430	1409	0.07	18.09	0.75	0.86
18	A"	1415	1394	9.66	2.77	0.75	0.86
19	A"	1281	1262	0.62	0.13	0.75	0.86
20	A"	902	889	3.90	5.55	0.75	0.86
21	A"	873	860	1.23	0.45	0.75	0.86
22	A"	608	599	21.21	19.15	0.75	0.86
23	A"	301	296	7.89	4.89	0.75	0.86
24	A"	164	162	0.00	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.264	0.442	0.000
O2	-1.118	1.094	0.000
C3	0.264	-0.806	1.374
C4	0.264	-0.806	-1.374
H5	1.195	-1.381	1.353
H6	1.195	-1.381	-1.353
H7	0.190	-0.238	2.304
H8	0.190	-0.238	-2.304
H9	-0.609	-1.453	1.257
H10	-0.609	-1.453	-1.257

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5289	1.8565	1.8565	2.4539	2.4539	2.4036	2.4036	2.4358	2.4358
O2	1.5289		2.7227	2.7227	3.6488	3.6488	2.9663	2.9663	2.8859	2.8859
C3	1.8565	2.7227		2.7489	1.0944	2.9390	1.0921	3.7230	1.0933	2.8469
C4	1.8565	2.7227	2.7489		2.9390	1.0944	3.7230	1.0921	2.8469	1.0933
H5	2.4539	3.6488	1.0944	2.9390		2.7066	1.7946	3.9616	1.8085	3.1740
H6	2.4539	3.6488	2.9390	1.0944	2.7066		3.9616	1.7946	3.1740	1.8085
H7	2.4036	2.9663	1.0921	3.7230	1.7946	3.9616		4.6085	1.7924	3.8467
H8	2.4036	2.9663	3.7230	1.0921	3.9616	1.7946	4.6085		3.8467	1.7924
H9	2.4358	2.8859	1.0933	2.8469	1.8085	3.1740	1.7924	3.8467		2.5137
H10	2.4358	2.8859	2.8469	1.0933	3.1740	1.8085	3.8467	1.7924	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.816	S1	C3	H7	106.301
S1	C3	H9	108.546	S1	C4	H6	109.816
S1	C4	H8	106.301	S1	C4	H10	108.546
O2	S1	C3	106.676	O2	S1	C4	106.676
C3	S1	C4	95.520	H5	C3	H7	110.318
H5	C3	H9	111.509	H6	C4	H8	110.318
H6	C4	H10	111.509	H7	C3	H9	110.200
H8	C4	H10	110.200

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

using model chemistry: B97D3/TZVP

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	0.493
2	O	-0.517
3	C	-0.395
4	C	-0.395
5	H	0.116
6	H	0.116
7	H	0.151
8	H	0.151
9	H	0.141
10	H	0.141

	x	y	z	Total
	2.665	-3.114	0.000	4.099
CHELPG
AIM
ESP

	x	y	z
x	6.602	-0.986	0.000
y	-0.986	7.412	0.000
z	0.000	0.000	8.131

<r²>	105.001
(<r²>)^1/2	10.247

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

using model chemistry: B97D3/TZVP

States and conformations

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