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	hartrees
Energy at 0K	-165.040346
Energy at 298.15K	-165.046728
HF Energy	-165.040346
Nuclear repulsion energy	101.833701

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'	3217	3092	6.26	77.18	0.71	0.83
2	A'	3210	3086	20.79	91.42	0.75	0.85
3	A'	3077	2958	15.48	247.36	0.00	0.01
4	A'	1492	1434	31.07	2.33	0.65	0.79
5	A'	1470	1413	8.42	19.12	0.74	0.85
6	A'	1378	1324	6.17	4.82	0.12	0.22
7	A'	1047	1006	26.14	13.47	0.66	0.80
8	A'	1022	982	18.88	8.55	0.70	0.82
9	A'	754	724	27.15	7.75	0.56	0.72
10	A'	574	552	9.42	59.00	0.09	0.17
11	A'	301	289	6.14	5.00	0.47	0.64
12	A'	242	232	1.73	4.43	0.75	0.86
13	A'	182	175	0.37	0.15	0.60	0.75
14	A"	3215	3090	3.15	29.62	0.75	0.86
15	A"	3208	3083	0.06	21.74	0.75	0.86
16	A"	3076	2957	9.29	2.32	0.75	0.86
17	A"	1477	1420	1.61	22.45	0.75	0.86
18	A"	1457	1401	14.86	3.45	0.75	0.86
19	A"	1354	1302	2.08	1.01	0.75	0.86
20	A"	976	938	0.10	14.37	0.75	0.86
21	A"	938	902	2.93	1.01	0.75	0.86
22	A"	610	587	10.06	37.38	0.75	0.86
23	A"	257	247	10.22	8.11	0.75	0.86
24	A"	126	122	0.00	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.306	0.460	0.000
O2	-1.288	1.027	0.000
C3	0.306	-0.797	1.434
C4	0.306	-0.797	-1.434
H5	1.245	-1.356	1.448
H6	1.245	-1.356	-1.448
H7	0.185	-0.206	2.344
H8	0.185	-0.206	-2.344
H9	-0.559	-1.447	1.287
H10	-0.559	-1.447	-1.287

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6915	1.9069	1.9069	2.5057	2.5057	2.4396	2.4396	2.4582	2.4582
O2	1.6915		2.8146	2.8146	3.7673	3.7673	3.0304	3.0304	2.8822	2.8822
C3	1.9069	2.8146		2.8672	1.0933	3.0822	1.0915	3.8250	1.0922	2.9276
C4	1.9069	2.8146	2.8672		3.0822	1.0933	3.8250	1.0915	2.9276	1.0922
H5	2.5057	3.7673	1.0933	3.0822		2.8965	1.8019	4.1016	1.8143	3.2780
H6	2.5057	3.7673	3.0822	1.0933	2.8965		4.1016	1.8019	3.2780	1.8143
H7	2.4396	3.0304	1.0915	3.8250	1.8019	4.1016		4.6871	1.7919	3.9079
H8	2.4396	3.0304	3.8250	1.0915	4.1016	1.8019	4.6871		3.9079	1.7919
H9	2.4582	2.8822	1.0922	2.9276	1.8143	3.2780	1.7919	3.9079		2.5732
H10	2.4582	2.8822	2.9276	1.0922	3.2780	1.8143	3.9079	1.7919	2.5732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.309	S1	C3	H7	105.664
S1	C3	H9	106.936	S1	C4	H6	110.309
S1	C4	H8	105.664	S1	C4	H10	106.936
O2	S1	C3	102.758	O2	S1	C4	102.758
C3	S1	C4	97.494	H5	C3	H7	111.127
H5	C3	H9	112.233	H6	C4	H8	111.127
H6	C4	H10	112.233	H7	C3	H9	110.284
H8	C4	H10	110.284

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

using model chemistry: B3LYP/LANL2DZ

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	0.686
2	O	-0.680
3	C	-0.760
4	C	-0.760
5	H	0.224
6	H	0.224
7	H	0.267
8	H	0.267
9	H	0.266
10	H	0.266

	x	y	z	Total
	3.785	-3.665	0.000	5.269
CHELPG
AIM
ESP

	x	y	z
x	6.092	-1.402	0.000
y	-1.402	6.335	0.000
z	0.000	0.000	7.481

<r²>	107.544
(<r²>)^1/2	10.370

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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