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	hartrees
Energy at 0K	-550.256750
Energy at 298.15K	-550.262903
HF Energy	-550.256750
Nuclear repulsion energy	171.372677

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'	3153	3099	3.95	101.21	0.71	0.83
2	A'	3149	3096	14.37	91.16	0.75	0.86
3	A'	3027	2976	6.17	184.17	0.00	0.01
4	A'	1504	1478	24.40	2.90	0.73	0.85
5	A'	1481	1455	4.97	27.16	0.71	0.83
6	A'	1306	1284	4.56	0.25	0.51	0.67
7	A'	978	961	34.46	8.76	0.75	0.86
8	A'	965	948	12.17	7.63	0.52	0.69
9	A'	873	858	25.66	11.37	0.65	0.78
10	A'	488	480	12.44	36.32	0.09	0.17
11	A'	294	289	3.72	3.42	0.37	0.54
12	A'	246	242	1.01	3.18	0.75	0.86
13	A'	168	165	0.74	0.24	0.59	0.75
14	A"	3151	3097	5.58	28.18	0.75	0.86
15	A"	3144	3091	0.21	4.85	0.75	0.86
16	A"	3026	2974	4.55	0.86	0.75	0.86
17	A"	1486	1461	1.44	34.65	0.75	0.86
18	A"	1467	1442	10.65	5.08	0.75	0.86
19	A"	1278	1257	0.04	0.09	0.75	0.86
20	A"	896	880	1.32	7.81	0.75	0.86
21	A"	865	850	1.00	2.38	0.75	0.86
22	A"	498	489	18.11	21.59	0.75	0.86
23	A"	229	225	2.24	6.45	0.75	0.86
24	A"	110	108	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.278	0.474	0.000
O2	-1.181	1.214	0.000
C3	0.278	-0.889	1.423
C4	0.278	-0.889	-1.423
H5	1.197	-1.474	1.307
H6	1.197	-1.474	-1.307
H7	0.261	-0.338	2.368
H8	0.261	-0.338	-2.368
H9	-0.625	-1.496	1.299
H10	-0.625	-1.496	-1.299

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6363	1.9699	1.9699	2.5194	2.5194	2.5036	2.5036	2.5265	2.5265
O2	1.6363		2.9282	2.9282	3.8196	3.8196	3.1775	3.1775	3.0561	3.0561
C3	1.9699	2.9282		2.8454	1.0956	2.9395	1.0943	3.8307	1.0952	2.9314
C4	1.9699	2.9282	2.8454		2.9395	1.0956	3.8307	1.0943	2.9314	1.0952
H5	2.5194	3.8196	1.0956	2.9395		2.6150	1.8143	3.9595	1.8225	3.1806
H6	2.5194	3.8196	2.9395	1.0956	2.6150		3.9595	1.8143	3.1806	1.8225
H7	2.5036	3.1775	1.0943	3.8307	1.8143	3.9595		4.7364	1.8077	3.9466
H8	2.5036	3.1775	3.8307	1.0943	3.9595	1.8143	4.7364		3.9466	1.8077
H9	2.5265	3.0561	1.0952	2.9314	1.8225	3.1806	1.8077	3.9466		2.5985
H10	2.5265	3.0561	2.9314	1.0952	3.1806	1.8225	3.9466	1.8077	2.5985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	107.059	S1	C3	H7	106.020
S1	C3	H9	107.581	S1	C4	H6	107.059
S1	C4	H8	106.020	S1	C4	H10	107.581
O2	S1	C3	108.228	O2	S1	C4	108.228
C3	S1	C4	92.473	H5	C3	H7	111.886
H5	C3	H9	112.582	H6	C4	H8	111.886
H6	C4	H10	112.582	H7	C3	H9	111.301
H8	C4	H10	111.301

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

using model chemistry: B97D3/3-21G

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	0.805
2	O	-0.551
3	C	-0.834
4	C	-0.834
5	H	0.221
6	H	0.221
7	H	0.244
8	H	0.244
9	H	0.241
10	H	0.241

	x	y	z	Total
	2.233	-2.847	0.000	3.618
CHELPG
AIM
ESP

	x	y	z
x	5.552	-1.342	0.000
y	-1.342	6.734	0.000
z	0.000	0.000	7.349

<r²>	113.888
(<r²>)^1/2	10.672

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

using model chemistry: B97D3/3-21G

States and conformations

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