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	hartrees
Energy at 0K	-551.556553
Energy at 298.15K	-551.563691
HF Energy	-551.556553
Nuclear repulsion energy	184.032651

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'	3313	3008	5.36	103.42	0.72	0.84
2	A'	3307	3003	13.71	116.20	0.74	0.85
3	A'	3196	2902	12.73	238.37	0.00	0.01
4	A'	1576	1431	18.84	2.21	0.75	0.85
5	A'	1553	1410	4.89	17.66	0.73	0.84
6	A'	1455	1321	4.92	2.40	0.14	0.25
7	A'	1116	1014	12.14	3.90	0.31	0.48
8	A'	1110	1008	103.00	3.96	0.74	0.85
9	A'	1028	934	35.70	6.08	0.74	0.85
10	A'	726	659	2.01	35.13	0.11	0.20
11	A'	384	349	10.23	1.35	0.47	0.64
12	A'	300	272	1.02	2.00	0.71	0.83
13	A'	239	217	1.28	0.02	0.23	0.37
14	A"	3311	3007	1.70	42.57	0.75	0.86
15	A"	3303	2999	0.28	17.30	0.75	0.86
16	A"	3193	2899	11.22	0.79	0.75	0.86
17	A"	1560	1416	0.38	21.99	0.75	0.86
18	A"	1541	1399	8.19	3.36	0.75	0.86
19	A"	1431	1299	0.01	0.30	0.75	0.86
20	A"	1009	916	7.05	3.12	0.75	0.86
21	A"	966	877	1.66	0.15	0.75	0.86
22	A"	767	696	11.44	17.98	0.75	0.86
23	A"	335	304	15.04	3.22	0.75	0.86
24	A"	191	173	0.02	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.263	0.418	0.000
O2	-1.111	1.033	0.000
C3	0.263	-0.760	1.364
C4	0.263	-0.760	-1.364
H5	1.183	-1.345	1.364
H6	1.183	-1.345	-1.364
H7	0.195	-0.175	2.279
H8	0.195	-0.175	-2.279
H9	-0.615	-1.398	1.273
H10	-0.615	-1.398	-1.273

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5056	1.8017	1.8017	2.4113	2.4113	2.3558	2.3558	2.3850	2.3850
O2	1.5056		2.6385	2.6385	3.5746	3.5746	2.8910	2.8910	2.7883	2.7883
C3	1.8017	2.6385		2.7270	1.0901	2.9373	1.0886	3.6898	1.0893	2.8513
C4	1.8017	2.6385	2.7270		2.9373	1.0901	3.6898	1.0886	2.8513	1.0893
H5	2.4113	3.5746	1.0901	2.9373		2.7281	1.7841	3.9519	1.8013	3.1923
H6	2.4113	3.5746	2.9373	1.0901	2.7281		3.9519	1.7841	3.1923	1.8013
H7	2.3558	2.8910	1.0886	3.6898	1.7841	3.9519		4.5581	1.7785	3.8430
H8	2.3558	2.8910	3.6898	1.0886	3.9519	1.7841	4.5581		3.8430	1.7785
H9	2.3850	2.7883	1.0893	2.8513	1.8013	3.1923	1.7785	3.8430		2.5462
H10	2.3850	2.7883	2.8513	1.0893	3.1923	1.8013	3.8430	1.7785	2.5462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.566	S1	C3	H7	106.572
S1	C3	H9	108.657	S1	C4	H6	110.566
S1	C4	H8	106.572	S1	C4	H10	108.657
O2	S1	C3	105.493	O2	S1	C4	105.493
C3	S1	C4	98.366	H5	C3	H7	109.946
H5	C3	H9	111.475	H6	C4	H8	109.946
H6	C4	H10	111.475	H7	C3	H9	109.492
H8	C4	H10	109.492

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

using model chemistry: HF/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	0.617
2	O	-0.704
3	C	-0.176
4	C	-0.176
5	H	0.057
6	H	0.057
7	H	0.085
8	H	0.085
9	H	0.077
10	H	0.077

	x	y	z	Total
	3.116	-3.333	0.000	4.563
CHELPG
AIM
ESP

	x	y	z
x	5.411	-0.729	0.000
y	-0.729	5.979	0.000
z	0.000	0.000	6.983

<r²>	101.434
(<r²>)^1/2	10.071

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

using model chemistry: HF/cc-pVDZ

States and conformations

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