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	hartrees
Energy at 0K	-553.304791
Energy at 298.15K	-553.311692
HF Energy	-553.304791
Nuclear repulsion energy	183.736745

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'	3138	3035	3.39	90.02	0.70	0.83
2	A'	3130	3027	10.21	91.77	0.75	0.86
3	A'	3035	2934	7.19	299.43	0.00	0.00
4	A'	1479	1430	17.28	0.89	0.72	0.84
5	A'	1457	1409	4.46	8.52	0.70	0.82
6	A'	1338	1294	9.79	3.66	0.04	0.08
7	A'	1109	1072	146.18	13.26	0.44	0.61
8	A'	1024	990	15.31	0.36	0.70	0.82
9	A'	957	925	8.27	1.11	0.72	0.84
10	A'	637	616	8.30	28.15	0.13	0.23
11	A'	371	359	6.42	2.12	0.21	0.35
12	A'	284	274	0.30	3.22	0.71	0.83
13	A'	229	221	0.28	0.09	0.63	0.77
14	A"	3138	3034	1.24	39.05	0.75	0.86
15	A"	3125	3022	0.13	11.03	0.75	0.86
16	A"	3032	2932	3.89	1.43	0.75	0.86
17	A"	1461	1413	0.02	9.09	0.75	0.86
18	A"	1444	1396	8.90	0.73	0.75	0.86
19	A"	1318	1274	1.45	0.74	0.75	0.86
20	A"	928	897	8.60	0.45	0.75	0.86
21	A"	890	861	2.05	0.16	0.75	0.86
22	A"	665	643	16.85	14.83	0.75	0.86
23	A"	320	310	7.99	4.07	0.75	0.86
24	A"	187	180	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.426	0.000
O2	-1.085	1.073	0.000
C3	0.256	-0.783	1.359
C4	0.256	-0.783	-1.359
H5	1.176	-1.366	1.331
H6	1.176	-1.366	-1.331
H7	0.206	-0.212	2.283
H8	0.206	-0.212	-2.283
H9	-0.621	-1.423	1.268
H10	-0.621	-1.423	-1.268

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4890	1.8181	1.8181	2.4139	2.4139	2.3709	2.3709	2.4064	2.4064
O2	1.4890		2.6619	2.6619	3.5817	3.5817	2.9208	2.9208	2.8370	2.8370
C3	1.8181	2.6619		2.7171	1.0894	2.9017	1.0874	3.6862	1.0889	2.8415
C4	1.8181	2.6619	2.7171		2.9017	1.0894	3.6862	1.0874	2.8415	1.0889
H5	2.4139	3.5817	1.0894	2.9017		2.6622	1.7821	3.9155	1.7982	3.1596
H6	2.4139	3.5817	2.9017	1.0894	2.6622		3.9155	1.7821	3.1596	1.7982
H7	2.3709	2.9208	1.0874	3.6862	1.7821	3.9155		4.5659	1.7833	3.8414
H8	2.3709	2.9208	3.6862	1.0874	3.9155	1.7821	4.5659		3.8414	1.7833
H9	2.4064	2.8370	1.0889	2.8415	1.7982	3.1596	1.7833	3.8414		2.5353
H10	2.4064	2.8370	2.8415	1.0889	3.1596	1.7982	3.8414	1.7833	2.5353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.687	S1	C3	H7	106.653
S1	C3	H9	109.160	S1	C4	H6	109.687
S1	C4	H8	106.653	S1	C4	H10	109.160
O2	S1	C3	106.779	O2	S1	C4	106.779
C3	S1	C4	96.699	H5	C3	H7	109.904
H5	C3	H9	111.276	H6	C4	H8	109.904
H6	C4	H10	111.276	H7	C3	H9	110.047
H8	C4	H10	110.047

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.149
2	O	-0.463
3	C	-0.393
4	C	-0.393
5	H	0.183
6	H	0.183
7	H	0.177
8	H	0.177
9	H	0.190
10	H	0.190

	x	y	z	Total
	2.481	-3.179	0.000	4.033
CHELPG
AIM
ESP

	x	y	z
x	7.187	-0.691	0.000
y	-0.691	7.908	0.000
z	0.000	0.000	8.644

<r²>	102.160
(<r²>)^1/2	10.107

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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