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	hartrees
Energy at 0K	-552.923091
Energy at 298.15K	-552.929882
HF Energy	-552.700747
Nuclear repulsion energy	180.991182

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'	3179	3179	3.04	88.18	0.70	0.82
2	A'	3167	3167	10.17	95.02	0.75	0.86
3	A'	3053	3053	9.97	325.24	0.00	0.00
4	A'	1458	1458	16.72	0.84	0.67	0.80
5	A'	1435	1435	4.14	8.67	0.71	0.83
6	A'	1314	1314	5.90	4.39	0.04	0.07
7	A'	1027	1027	107.28	11.87	0.31	0.47
8	A'	1015	1015	16.90	0.35	0.75	0.85
9	A'	940	940	19.42	2.20	0.64	0.78
10	A'	640	640	7.51	37.06	0.11	0.19
11	A'	350	350	6.46	2.29	0.20	0.34
12	A'	275	275	0.50	3.43	0.74	0.85
13	A'	219	219	0.30	0.09	0.59	0.74
14	A"	3179	3179	1.36	35.81	0.75	0.86
15	A"	3163	3163	0.03	11.52	0.75	0.86
16	A"	3051	3051	4.84	1.84	0.75	0.86
17	A"	1439	1439	0.01	9.04	0.75	0.86
18	A"	1422	1422	8.40	0.66	0.75	0.86
19	A"	1290	1290	0.27	0.90	0.75	0.86
20	A"	920	920	4.63	0.57	0.75	0.86
21	A"	883	883	1.55	0.19	0.75	0.86
22	A"	668	668	12.49	18.54	0.75	0.86
23	A"	302	302	8.32	4.36	0.75	0.86
24	A"	167	167	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.269	0.433	0.000
O2	-1.137	1.069	0.000
C3	0.269	-0.788	1.368
C4	0.269	-0.788	-1.368
H5	1.198	-1.371	1.342
H6	1.198	-1.371	-1.342
H7	0.206	-0.213	2.297
H8	0.206	-0.213	-2.297
H9	-0.614	-1.429	1.257
H10	-0.614	-1.429	-1.257

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5428	1.8333	1.8333	2.4329	2.4329	2.3873	2.3873	2.4139	2.4139
O2	1.5428		2.7008	2.7008	3.6341	3.6341	2.9536	2.9536	2.8449	2.8449
C3	1.8333	2.7008		2.7351	1.0975	2.9232	1.0951	3.7102	1.0967	2.8422
C4	1.8333	2.7008	2.7351		2.9232	1.0975	3.7102	1.0951	2.8422	1.0967
H5	2.4329	3.6341	1.0975	2.9232		2.6839	1.7996	3.9459	1.8154	3.1689
H6	2.4329	3.6341	2.9232	1.0975	2.6839		3.9459	1.7996	3.1689	1.8154
H7	2.3873	2.9536	1.0951	3.7102	1.7996	3.9459		4.5947	1.7983	3.8449
H8	2.3873	2.9536	3.7102	1.0951	3.9459	1.7996	4.5947		3.8449	1.7983
H9	2.4139	2.8449	1.0967	2.8422	1.8154	3.1689	1.7983	3.8449		2.5137
H10	2.4139	2.8449	2.8422	1.0967	3.1689	1.8154	3.8449	1.7983	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.650	S1	C3	H7	106.476
S1	C3	H9	108.306	S1	C4	H6	109.650
S1	C4	H8	106.476	S1	C4	H10	108.306
O2	S1	C3	105.932	O2	S1	C4	105.932
C3	S1	C4	96.478	H5	C3	H7	110.324
H5	C3	H9	111.660	H6	C4	H8	110.324
H6	C4	H10	111.660	H7	C3	H9	110.268
H8	C4	H10	110.268

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

using model chemistry: B2PLYP/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	1.108
2	O	-1.088
3	C	0.605
4	C	0.605
5	H	-0.214
6	H	-0.214
7	H	-0.249
8	H	-0.249
9	H	-0.151
10	H	-0.151

	x	y	z	Total
	2.784	-3.295	0.000	4.314
CHELPG
AIM
ESP

	x	y	z
x	7.599	-0.834	0.001
y	-0.834	8.269	-0.004
z	0.001	-0.004	8.965

<r²>	104.290
(<r²>)^1/2	10.212

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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