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	hartrees
Energy at 0K	-631.957098
Energy at 298.15K	-631.968353
Nuclear repulsion energy	328.636202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3013	18.35
2	A	3113	3009	15.91
3	A	3100	2997	14.42
4	A	3095	2992	24.32
5	A	3091	2988	7.34
6	A	3089	2985	2.25
7	A	3059	2957	5.13
8	A	3052	2950	13.29
9	A	3040	2938	20.55
10	A	3034	2933	18.18
11	A	1509	1459	3.16
12	A	1503	1453	7.84
13	A	1501	1451	2.42
14	A	1500	1449	11.07
15	A	1471	1422	6.25
16	A	1462	1413	4.50
17	A	1416	1368	4.62
18	A	1410	1363	5.12
19	A	1304	1261	0.50
20	A	1280	1237	5.41
21	A	1261	1219	1.32
22	A	1253	1211	0.58
23	A	1082	1046	23.00
24	A	1078	1042	82.52
25	A	1059	1024	15.50
26	A	1047	1012	11.90
27	A	1015	981	1.87
28	A	979	947	0.92
29	A	968	936	7.00
30	A	790	764	8.52
31	A	757	731	7.10
32	A	652	630	18.65
33	A	569	550	6.21
34	A	464	448	4.67
35	A	361	349	1.77
36	A	300	290	3.77
37	A	263	254	1.00
38	A	207	201	5.54
39	A	201	195	0.13
40	A	198	191	4.58
41	A	117	113	2.39
42	A	55	53	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	1.347	0.549
H2	2.390	2.107	0.297
H3	0.924	1.803	1.222
H4	2.152	0.539	1.080
C5	-2.297	0.753	-0.086
H6	-2.670	0.288	-0.999
H7	-3.155	0.945	0.561
H8	-1.867	1.719	-0.350
C9	-1.296	-0.145	0.627
H10	-1.760	-1.072	0.963
H11	-0.837	0.327	1.494
C12	0.999	0.810	-0.715
H13	0.318	1.516	-1.192
S14	0.063	-0.766	-0.455
O15	0.927	-1.629	0.426
H16	1.750	0.524	-1.452

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0905	1.0897	1.0896	4.0414	4.7096	4.8211	3.6485	3.3032	4.2014	2.8490	1.5199	2.1983	2.8268	3.0651	2.1660
H2	1.0905		1.7600	1.7689	4.8938	5.5313	5.6713	4.3230	4.3323	5.2703	3.8749	2.1544	2.6187	3.7729	4.0144	2.4441
H3	1.0897	1.7600		1.7681	3.6316	4.4887	4.2201	3.2042	3.0130	3.9419	2.3137	2.1782	2.5054	3.1867	3.5230	3.0771
H4	1.0896	1.7689	1.7681		4.6043	5.2572	5.3474	4.4258	3.5445	4.2325	3.0249	2.1506	3.0787	2.9020	2.5745	2.5637
C5	4.0414	4.8938	3.6316	4.6043		1.0909	1.0907	1.0900	1.5218	2.1727	2.1933	3.3561	2.9405	2.8316	4.0410	4.2776
H6	4.7096	5.5313	4.4887	5.2572	1.0909		1.7603	1.7652	2.1722	2.5549	3.0951	3.7170	3.2370	2.9798	4.3176	4.4496
H7	4.8211	5.6713	4.2201	5.3474	1.0907	1.7603		1.7571	2.1551	2.4847	2.5739	4.3471	3.9318	3.7835	4.8269	5.3181
H8	3.6485	4.3230	3.2042	4.4258	1.0900	1.7652	1.7571		2.1803	3.0865	2.5298	3.0285	2.3503	3.1485	4.4288	3.9651
C9	3.3032	4.3323	3.0130	3.5445	1.5218	2.1722	2.1551	2.1803		1.0900	1.0890	2.8251	2.9452	1.8456	2.6805	3.7483
H10	4.2014	5.2703	3.9419	4.2325	2.1727	2.5549	2.4847	3.0865	1.0900		1.7585	3.7380	3.9578	2.3306	2.7962	4.5501
H11	2.8490	3.8749	2.3137	3.0249	2.1933	3.0951	2.5739	2.5298	1.0890	1.7585		2.9129	3.1566	2.4097	2.8421	3.9257
C12	1.5199	2.1544	2.1782	2.1506	3.3561	3.7170	4.3471	3.0285	2.8251	3.7380	2.9129		1.0906	1.8513	2.6937	1.0903
H13	2.1983	2.6187	2.5054	3.0787	2.9405	3.2370	3.9318	2.3503	2.9452	3.9578	3.1566	1.0906		2.4119	3.5888	1.7610
S14	2.8268	3.7729	3.1867	2.9020	2.8316	2.9798	3.7835	3.1485	1.8456	2.3306	2.4097	1.8513	2.4119		1.5054	2.3459
O15	3.0651	4.0144	3.5230	2.5745	4.0410	4.3176	4.8269	4.4288	2.6805	2.7962	2.8421	2.6937	3.5888	1.5054		2.9734
H16	2.1660	2.4441	3.0771	2.5637	4.2776	4.4496	5.3181	3.9651	3.7483	4.5501	3.9257	1.0903	1.7610	2.3459	2.9734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.709	C1	C12	S14	113.608
C1	C12	H16	111.095	H2	C1	H3	107.663
H2	C1	H4	108.458	H2	C1	C12	110.153
H3	C1	H4	108.448	H3	C1	C12	112.116
H4	C1	C12	109.902	C5	C9	H10	111.504
C5	C9	H11	113.252	C5	C9	S14	114.117
H6	C5	H7	107.589	H6	C5	H8	108.073
H6	C5	C9	111.416	H7	C5	H8	107.374
H7	C5	C9	110.065	H8	C5	C9	112.131
C9	S14	C12	99.667	C9	S14	O15	105.796
H10	C9	H11	107.605	H10	C9	S14	102.006
H11	C9	S14	107.580	C12	S14	O15	106.279
H13	C12	S14	107.295	H13	C12	H16	107.701
S14	C12	H16	102.697

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: B3LYP/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.302	-0.101
2	H	0.107	0.024
3	H	0.092	0.052
4	H	0.127	0.062
5	C	-0.315	-0.232
6	H	0.104	0.065
7	H	0.112	0.068
8	H	0.101	0.097
9	C	-0.203	0.006
10	H	0.118	0.111
11	H	0.110	0.046
12	C	-0.209	0.030
13	H	0.096	0.007
14	S	0.500	0.104
15	O	-0.552	-0.429
16	H	0.114	0.090

	x	y	z	Total
	-1.956	3.406	-0.816	4.012
CHELPG
AIM
ESP	-1.973	3.432	-0.814	4.041

	x	y	z
x	12.199	0.079	-0.269
y	0.079	10.791	-0.252
z	-0.269	-0.252	9.481

<r²>	226.489
(<r²>)^1/2	15.050

All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)