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	hartrees
Energy at 0K	-552.997896
Energy at 298.15K	-553.004404
HF Energy	-552.997896
Nuclear repulsion energy	174.685586

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'	3236	3236	1.21	100.33	0.70	0.82
2	A'	3223	3223	6.45	100.57	0.74	0.85
3	A'	3099	3099	8.72	205.64	0.00	0.01
4	A'	1525	1525	37.81	3.47	0.68	0.81
5	A'	1504	1504	8.60	26.84	0.73	0.85
6	A'	1407	1407	6.62	0.80	0.20	0.33
7	A'	1069	1069	23.08	9.39	0.65	0.78
8	A'	1033	1033	12.65	6.70	0.74	0.85
9	A'	801	801	26.96	7.64	0.71	0.83
10	A'	629	629	4.58	44.44	0.10	0.18
11	A'	306	306	5.42	2.39	0.44	0.62
12	A'	252	252	3.41	3.12	0.74	0.85
13	A'	184	184	0.95	0.04	0.31	0.48
14	A"	3235	3235	0.53	39.41	0.75	0.86
15	A"	3222	3222	0.01	7.04	0.75	0.86
16	A"	3099	3099	4.95	0.68	0.75	0.86
17	A"	1510	1510	2.54	34.24	0.75	0.86
18	A"	1491	1491	16.77	4.07	0.75	0.86
19	A"	1383	1383	1.55	0.27	0.75	0.86
20	A"	988	988	0.60	9.55	0.75	0.86
21	A"	956	956	1.64	0.91	0.75	0.86
22	A"	669	669	7.71	26.73	0.75	0.86
23	A"	236	236	8.70	6.31	0.75	0.86
24	A"	138	138	0.07	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.295	0.440	0.000
O2	-1.249	1.088	0.000
C3	0.295	-0.804	1.406
C4	0.295	-0.804	-1.406
H5	1.207	-1.401	1.357
H6	1.207	-1.401	-1.357
H7	0.256	-0.230	2.330
H8	0.256	-0.230	-2.330
H9	-0.600	-1.419	1.309
H10	-0.600	-1.419	-1.309

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6751	1.8773	1.8773	2.4622	2.4622	2.4252	2.4252	2.4440	2.4440
O2	1.6751		2.8182	2.8182	3.7509	3.7509	3.0713	3.0713	2.9020	2.9020
C3	1.8773	2.8182		2.8117	1.0907	2.9699	1.0889	3.7803	1.0908	2.9241
C4	1.8773	2.8182	2.8117		2.9699	1.0907	3.7803	1.0889	2.9241	1.0908
H5	2.4622	3.7509	1.0907	2.9699		2.7138	1.7955	3.9840	1.8075	3.2205
H6	2.4622	3.7509	2.9699	1.0907	2.7138		3.9840	1.7955	3.2205	1.8075
H7	2.4252	3.0713	1.0889	3.7803	1.7955	3.9840		4.6608	1.7861	3.9232
H8	2.4252	3.0713	3.7803	1.0889	3.9840	1.7955	4.6608		3.9232	1.7861
H9	2.4440	2.9020	1.0908	2.9241	1.8075	3.2205	1.7861	3.9232		2.6179
H10	2.4440	2.9020	2.9241	1.0908	3.2205	1.8075	3.9232	1.7861	2.6179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.221	S1	C3	H7	106.648
S1	C3	H9	107.901	S1	C4	H6	109.221
S1	C4	H8	106.648	S1	C4	H10	107.901
O2	S1	C3	104.847	O2	S1	C4	104.847
C3	S1	C4	96.983	H5	C3	H7	110.924
H5	C3	H9	111.904	H6	C4	H8	110.924
H6	C4	H10	111.904	H7	C3	H9	110.053
H8	C4	H10	110.053

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

using model chemistry: wB97X-D/6-31G

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	0.798
2	O	-0.690
3	C	-0.700
4	C	-0.700
5	H	0.193
6	H	0.193
7	H	0.229
8	H	0.229
9	H	0.223
10	H	0.223

	x	y	z	Total
	3.457	-3.837	0.000	5.164
CHELPG
AIM
ESP

	x	y	z
x	6.004	-1.233	0.000
y	-1.233	6.258	0.000
z	0.000	0.000	7.021

<r²>	109.361
(<r²>)^1/2	10.458

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

using model chemistry: wB97X-D/6-31G

States and conformations

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