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	hartrees
Energy at 0K	-550.259836
Energy at 298.15K	-550.266329
HF Energy	-550.259836
Nuclear repulsion energy	174.987075

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'	3226	3226	0.91	104.05	0.72	0.84
2	A'	3220	3220	3.31	87.46	0.73	0.84
3	A'	3107	3107	3.78	172.86	0.00	0.01
4	A'	1542	1542	39.12	2.75	0.71	0.83
5	A'	1517	1517	7.21	28.17	0.73	0.84
6	A'	1397	1397	11.85	0.90	0.28	0.44
7	A'	1046	1046	28.32	9.38	0.68	0.81
8	A'	1020	1020	17.02	5.67	0.63	0.77
9	A'	876	876	33.52	8.10	0.69	0.81
10	A'	597	597	8.83	43.35	0.10	0.18
11	A'	315	315	5.03	2.23	0.47	0.64
12	A'	266	266	2.03	2.77	0.75	0.86
13	A'	182	182	1.18	0.23	0.62	0.77
14	A"	3225	3225	0.46	29.10	0.75	0.86
15	A"	3218	3218	0.04	7.62	0.75	0.86
16	A"	3106	3106	1.88	0.82	0.75	0.86
17	A"	1524	1524	2.37	37.01	0.75	0.86
18	A"	1502	1502	17.80	4.59	0.75	0.86
19	A"	1370	1370	3.36	0.13	0.75	0.86
20	A"	960	960	1.98	7.51	0.75	0.86
21	A"	928	928	1.48	1.84	0.75	0.86
22	A"	622	622	16.06	25.66	0.75	0.86
23	A"	241	241	4.77	5.83	0.75	0.86
24	A"	125	125	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.277	0.446	0.000
O2	-1.177	1.176	0.000
C3	0.277	-0.846	1.390
C4	0.277	-0.846	-1.390
H5	1.186	-1.441	1.297
H6	1.186	-1.441	-1.297
H7	0.264	-0.298	2.332
H8	0.264	-0.298	-2.332
H9	-0.622	-1.457	1.295
H10	-0.622	-1.457	-1.295

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6271	1.8978	1.8978	2.4634	2.4634	2.4478	2.4478	2.4709	2.4709
O2	1.6271		2.8522	2.8522	3.7569	3.7569	3.1122	3.1122	2.9862	2.9862
C3	1.8978	2.8522		2.7807	1.0906	2.8985	1.0897	3.7626	1.0911	2.8967
C4	1.8978	2.8522	2.7807		2.8985	1.0906	3.7626	1.0897	2.8967	1.0911
H5	2.4634	3.7569	1.0906	2.8985		2.5936	1.7971	3.9149	1.8078	3.1598
H6	2.4634	3.7569	2.8985	1.0906	2.5936		3.9149	1.7971	3.1598	1.8078
H7	2.4478	3.1122	1.0897	3.7626	1.7971	3.9149		4.6642	1.7899	3.9091
H8	2.4478	3.1122	3.7626	1.0897	3.9149	1.7971	4.6642		3.9091	1.7899
H9	2.4709	2.9862	1.0911	2.8967	1.8078	3.1598	1.7899	3.9091		2.5895
H10	2.4709	2.9862	2.8967	1.0911	3.1598	1.8078	3.9091	1.7899	2.5895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	107.976	S1	C3	H7	106.906
S1	C3	H9	108.490	S1	C4	H6	107.976
S1	C4	H8	106.906	S1	C4	H10	108.490
O2	S1	C3	107.779	O2	S1	C4	107.779
C3	S1	C4	94.209	H5	C3	H7	111.033
H5	C3	H9	111.924	H6	C4	H8	111.033
H6	C4	H10	111.924	H7	C3	H9	110.321
H8	C4	H10	110.321

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

using model chemistry: wB97X-D/3-21G

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	0.907
2	O	-0.618
3	C	-0.915
4	C	-0.915
5	H	0.240
6	H	0.240
7	H	0.268
8	H	0.268
9	H	0.262
10	H	0.262

	x	y	z	Total
	2.632	-3.301	0.000	4.222
CHELPG
AIM
ESP

	x	y	z
x	5.372	-1.223	0.000
y	-1.223	6.210	0.000
z	0.000	0.000	6.857

<r²>	109.749
(<r²>)^1/2	10.476

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

using model chemistry: wB97X-D/3-21G

States and conformations

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