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	hartrees
Energy at 0K	-631.690255
Energy at 298.15K	-631.701154
Nuclear repulsion energy	322.819301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3037	25.40
2	A	3056	3033	23.26
3	A	3045	3022	14.95
4	A	3039	3016	20.15
5	A	3036	3013	14.57
6	A	3035	3012	2.21
7	A	2999	2975	9.10
8	A	2992	2969	16.28
9	A	2977	2954	22.03
10	A	2973	2951	21.66
11	A	1484	1473	4.41
12	A	1478	1467	6.02
13	A	1476	1465	5.93
14	A	1473	1462	5.98
15	A	1444	1433	3.09
16	A	1438	1427	2.07
17	A	1385	1375	3.39
18	A	1378	1367	3.82
19	A	1261	1251	1.01
20	A	1237	1227	8.48
21	A	1221	1212	3.97
22	A	1220	1211	0.83
23	A	1046	1038	12.47
24	A	1038	1030	40.84
25	A	1020	1012	32.49
26	A	1010	1002	25.64
27	A	980	973	2.29
28	A	949	941	0.53
29	A	941	933	7.01
30	A	771	765	9.05
31	A	742	737	6.24
32	A	597	592	21.19
33	A	513	509	8.54
34	A	449	445	2.87
35	A	332	330	0.38
36	A	283	281	2.08
37	A	244	242	1.09
38	A	201	199	4.28
39	A	199	198	2.53
40	A	182	180	3.56
41	A	113	113	1.82
42	A	39	39	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.759	-1.295	0.550
H2	-2.509	-2.063	0.303
H3	-1.091	-1.712	1.319
H4	-2.276	-0.422	0.978
C5	2.367	-0.742	-0.077
H6	2.766	-0.217	-0.960
H7	3.216	-0.963	0.590
H8	1.954	-1.706	-0.412
C9	1.325	0.111	0.661
H10	1.765	1.042	1.049
H11	0.852	-0.415	1.503
C12	-0.994	-0.871	-0.708
H13	-0.272	-1.620	-1.070
S14	-0.050	0.761	-0.467
O15	-0.944	1.665	0.394
H16	-1.686	-0.639	-1.534

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1014	1.1009	1.1011	4.2099	4.8906	4.9858	3.8576	3.3913	4.2581	2.9151	1.5325	2.2224	2.8608	3.0743	2.1860
H2	1.1014		1.7796	1.7890	5.0664	5.7299	5.8368	4.5345	4.4222	5.3355	3.9307	2.1771	2.6620	3.8232	4.0440	2.4660
H3	1.1009	1.7796		1.7846	3.8536	4.7231	4.4318	3.5030	3.0977	3.9770	2.3431	2.1977	2.5272	3.2240	3.5047	3.1059
H4	1.1011	1.7890	1.7846		4.7721	5.4055	5.5318	4.6339	3.6541	4.2987	3.1714	2.1649	3.1050	2.9057	2.5438	2.5892
C5	4.2099	5.0664	3.8536	4.7721		1.1018	1.1019	1.1011	1.5355	2.1945	2.2138	3.4226	2.9532	2.8732	4.1207	4.3077
H6	4.8906	5.7299	4.7231	5.4055	1.1018		1.7779	1.7822	2.1934	2.5744	3.1259	3.8251	3.3482	3.0219	4.3753	4.5082
H7	4.9858	5.8368	4.4318	5.5318	1.1019	1.7779		1.7745	2.1753	2.5172	2.5927	4.4067	3.9182	3.8414	4.9242	5.3514
H8	3.8576	4.5345	3.5030	4.6339	1.1011	1.7822	1.7745		2.2019	3.1188	2.5594	3.0788	2.3229	3.1794	4.5183	3.9552
C9	3.3913	4.4222	3.0977	3.6541	1.5355	2.1934	2.1753	2.2019		1.1009	1.1003	2.8668	2.9225	1.8938	2.7633	3.8003
H10	4.2581	5.3355	3.9770	4.2987	2.1945	2.5744	2.5172	3.1188	1.1009		1.7788	3.7900	3.9658	2.3819	2.8559	4.6267
H11	2.9151	3.9307	2.3431	3.1714	2.2138	3.1259	2.5927	2.5594	1.1003	1.7788		2.9165	3.0551	2.4656	2.9633	3.9636
C12	1.5325	2.1771	2.1977	2.1649	3.4226	3.8251	4.4067	3.0788	2.8668	3.7900	2.9165		1.1014	1.9009	2.7656	1.1012
H13	2.2224	2.6620	2.5272	3.1050	2.9532	3.3482	3.9182	2.3229	2.9225	3.9658	3.0551	1.1014		2.4662	3.6585	1.7819
S14	2.8608	3.8232	3.2240	2.9057	2.8732	3.0219	3.8414	3.1794	1.8938	2.3819	2.4656	1.9009	2.4662		1.5355	2.4028
O15	3.0743	4.0440	3.5047	2.5438	4.1207	4.3753	4.9242	4.5183	2.7633	2.8559	2.9633	2.7656	3.6585	1.5355		3.0944
H16	2.1860	2.4660	3.1059	2.5892	4.3077	4.5082	5.3514	3.9552	3.8003	4.6267	3.9636	1.1012	1.7819	2.4028	3.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.080	C1	C12	S14	112.421
C1	C12	H16	111.144	H2	C1	H3	107.816
H2	C1	H4	108.634	H2	C1	C12	110.429
H3	C1	H4	108.282	H3	C1	C12	112.098
H4	C1	C12	109.491	C5	C9	H10	111.631
C5	C9	H11	113.227	C5	C9	S14	113.414
H6	C5	H7	107.564	H6	C5	H8	108.002
H6	C5	C9	111.486	H7	C5	H8	107.318
H7	C5	C9	110.052	H8	C5	C9	112.216
C9	S14	C12	98.131	C9	S14	O15	106.908
H10	C9	H11	107.821	H10	C9	S14	102.111
H11	C9	S14	107.917	C12	S14	O15	106.694
H13	C12	S14	107.451	H13	C12	H16	107.988
S14	C12	H16	103.074

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

using model chemistry: BLYP/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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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
1	C	-0.291
2	H	0.102
3	H	0.099
4	H	0.140
5	C	-0.304
6	H	0.114
7	H	0.111
8	H	0.106
9	C	-0.333
10	H	0.133
11	H	0.129
12	C	-0.340
13	H	0.111
14	S	0.688
15	O	-0.593
16	H	0.128

	x	y	z	Total
	1.846	-3.213	-0.671	3.766
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	234.073
(<r²>)^1/2	15.299

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

using model chemistry: BLYP/6-31G**

States and conformations

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