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	hartrees
Energy at 0K	-553.126170
Energy at 298.15K	-553.132942
HF Energy	-553.126170
Nuclear repulsion energy	181.487830

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'	3172	3172	2.85	88.00	0.71	0.83
2	A'	3162	3162	9.23	94.78	0.75	0.86
3	A'	3044	3044	8.22	328.15	0.00	0.00
4	A'	1440	1440	17.64	0.80	0.68	0.81
5	A'	1418	1418	4.46	8.69	0.70	0.82
6	A'	1298	1298	7.60	2.58	0.06	0.10
7	A'	1050	1050	123.70	11.86	0.35	0.52
8	A'	1003	1003	15.66	0.33	0.71	0.83
9	A'	935	935	9.53	1.43	0.72	0.84
10	A'	642	642	7.59	30.94	0.12	0.21
11	A'	350	350	6.11	2.06	0.21	0.35
12	A'	273	273	0.56	3.26	0.72	0.84
13	A'	215	215	0.30	0.09	0.63	0.77
14	A"	3172	3172	1.01	36.85	0.75	0.86
15	A"	3159	3159	0.08	12.22	0.75	0.86
16	A"	3043	3043	4.26	1.94	0.75	0.86
17	A"	1420	1420	0.01	8.91	0.75	0.86
18	A"	1403	1403	9.11	0.62	0.75	0.86
19	A"	1274	1274	0.89	0.51	0.75	0.86
20	A"	910	910	6.29	0.62	0.75	0.86
21	A"	869	869	2.18	0.11	0.75	0.86
22	A"	669	669	13.00	15.88	0.75	0.86
23	A"	303	303	8.18	4.01	0.75	0.86
24	A"	165	165	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.266	0.428	0.000
O2	-1.126	1.071	0.000
C3	0.266	-0.785	1.368
C4	0.266	-0.785	-1.368
H5	1.196	-1.367	1.346
H6	1.196	-1.367	-1.346
H7	0.206	-0.204	2.295
H8	0.206	-0.204	-2.295
H9	-0.616	-1.430	1.268
H10	-0.616	-1.430	-1.268

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5331	1.8283	1.8283	2.4286	2.4286	2.3810	2.3810	2.4162	2.4162
O2	1.5331		2.6933	2.6933	3.6260	3.6260	2.9438	2.9438	2.8509	2.8509
C3	1.8283	2.6933		2.7360	1.0975	2.9275	1.0954	3.7090	1.0967	2.8535
C4	1.8283	2.6933	2.7360		2.9275	1.0975	3.7090	1.0954	2.8535	1.0967
H5	2.4286	3.6260	1.0975	2.9275		2.6922	1.7978	3.9482	1.8144	3.1813
H6	2.4286	3.6260	2.9275	1.0975	2.6922		3.9482	1.7978	3.1813	1.8144
H7	2.3810	2.9438	1.0954	3.7090	1.7978	3.9482		4.5895	1.7977	3.8565
H8	2.3810	2.9438	3.7090	1.0954	3.9482	1.7978	4.5895		3.8565	1.7977
H9	2.4162	2.8509	1.0967	2.8535	1.8144	3.1813	1.7977	3.8565		2.5365
H10	2.4162	2.8509	2.8535	1.0967	3.1813	1.8144	3.8565	1.7977	2.5365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.673	S1	C3	H7	106.335
S1	C3	H9	108.805	S1	C4	H6	109.673
S1	C4	H8	106.335	S1	C4	H10	108.805
O2	S1	C3	106.167	O2	S1	C4	106.167
C3	S1	C4	96.875	H5	C3	H7	110.136
H5	C3	H9	111.560	H6	C4	H8	110.136
H6	C4	H10	111.560	H7	C3	H9	110.184
H8	C4	H10	110.184

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

using model chemistry: B3PW91/daug-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	1.106
2	O	-1.033
3	C	0.361
4	C	0.361
5	H	-0.151
6	H	-0.151
7	H	-0.169
8	H	-0.169
9	H	-0.077
10	H	-0.077

	x	y	z	Total
	2.697	-3.306	0.000	4.267
CHELPG
AIM
ESP

	x	y	z
x	7.433	-0.788	0.000
y	-0.788	8.133	0.000
z	0.000	0.000	8.872

<r²>	103.582
(<r²>)^1/2	10.178

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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