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	hartrees
Energy at 0K	-629.755734
Energy at 298.15K	-629.767562
HF Energy	-629.755734
Nuclear repulsion energy	333.500221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2958	21.57
2	A	3257	2952	18.92
3	A	3238	2935	4.45
4	A	3234	2932	68.56
5	A	3229	2927	11.84
6	A	3223	2921	6.37
7	A	3202	2902	2.73
8	A	3192	2893	13.93
9	A	3175	2878	30.07
10	A	3171	2874	21.74
11	A	1625	1473	2.44
12	A	1620	1469	5.88
13	A	1617	1466	2.45
14	A	1615	1464	9.32
15	A	1595	1446	7.02
16	A	1582	1434	4.45
17	A	1539	1395	2.82
18	A	1533	1390	1.96
19	A	1446	1311	0.59
20	A	1420	1287	6.43
21	A	1378	1249	1.33
22	A	1362	1234	0.40
23	A	1197	1085	147.70
24	A	1179	1069	22.41
25	A	1147	1039	11.08
26	A	1137	1031	17.42
27	A	1105	1002	1.63
28	A	1049	951	1.54
29	A	1038	941	3.39
30	A	851	772	8.07
31	A	815	739	8.44
32	A	761	690	13.11
33	A	672	609	2.08
34	A	508	461	9.15
35	A	410	372	5.04
36	A	343	311	6.12
37	A	290	263	1.46
38	A	229	207	3.82
39	A	224	203	6.21
40	A	220	199	1.57
41	A	126	114	2.79
42	A	70	64	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.768	1.260	0.555
H2	2.556	1.948	0.275
H3	1.090	1.794	1.206
H4	2.207	0.444	1.110
C5	-2.275	0.851	-0.082
H6	-2.618	0.474	-1.038
H7	-3.146	1.011	0.540
H8	-1.814	1.815	-0.243
C9	-1.335	-0.133	0.599
H10	-1.862	-1.044	0.851
H11	-0.908	0.249	1.512
C12	1.075	0.737	-0.696
H13	0.472	1.482	-1.192
S14	0.023	-0.727	-0.444
O15	0.805	-1.653	0.404
H16	1.812	0.394	-1.411

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0828	1.0809	1.0799	4.1130	4.7320	4.9208	3.7116	3.4016	4.3097	3.0166	1.5228	2.1865	2.8266	3.0724	2.1486
H2	1.0828		1.7433	1.7551	4.9667	5.5378	5.7852	4.4028	4.4244	5.3668	4.0518	2.1454	2.5909	3.7532	4.0067	2.4103
H3	1.0809	1.7433		1.7548	3.7242	4.5305	4.3595	3.2455	3.1566	4.1106	2.5445	2.1760	2.4955	3.1960	3.5512	3.0541
H4	1.0799	1.7551	1.7548		4.6548	5.2810	5.4130	4.4581	3.6242	4.3399	3.1466	2.1511	3.0634	2.9243	2.6197	2.5521
C5	4.1130	4.9667	3.7242	4.6548		1.0833	1.0825	1.0806	1.5219	2.1519	2.1840	3.4076	3.0290	2.8106	3.9986	4.3212
H6	4.7320	5.5378	4.5305	5.2810	1.0833		1.7480	1.7534	2.1669	2.5384	3.0783	3.7181	3.2538	2.9615	4.2802	4.4460
H7	4.9208	5.7852	4.3595	5.4130	1.0825	1.7480		1.7421	2.1438	2.4432	2.5565	4.4072	4.0389	3.7459	4.7673	5.3635
H8	3.7116	4.4028	3.2455	4.4581	1.0806	1.7534	1.7421		2.1761	3.0615	2.5206	3.1166	2.4970	3.1423	4.3937	4.0651
C9	3.4016	4.4244	3.1566	3.6242	1.5219	2.1669	2.1438	2.1761		1.0819	1.0779	2.8709	3.0137	1.8117	2.6314	3.7707
H10	4.3097	5.3668	4.1106	4.3399	2.1519	2.5384	2.4432	3.0615	1.0819		1.7376	3.7672	4.0003	2.3086	2.7715	4.5477
H11	3.0166	4.0518	2.5445	3.1466	2.1840	3.0783	2.5565	2.5206	1.0779	1.7376		3.0078	3.2767	2.3757	2.7893	3.9953
C12	1.5228	2.1454	2.1760	2.1511	3.4076	3.7181	4.4072	3.1166	2.8709	3.7672	3.0078		1.0795	1.8202	2.6454	1.0821
H13	2.1865	2.5909	2.4955	3.0634	3.0290	3.2538	4.0389	2.4970	3.0137	4.0003	3.2767	1.0795		2.3753	3.5343	1.7396
S14	2.8266	3.7532	3.1960	2.9243	2.8106	2.9615	3.7459	3.1423	1.8117	2.3086	2.3757	1.8202	2.3753		1.4793	2.3221
O15	3.0724	4.0067	3.5512	2.6197	3.9986	4.2802	4.7673	4.3937	2.6314	2.7715	2.7893	2.6454	3.5343	1.4793		2.9161
H16	2.1486	2.4103	3.0541	2.5521	4.3212	4.4460	5.3635	4.0651	3.7707	4.5477	3.9953	1.0821	1.7396	2.3221	2.9161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.227	C1	C12	S14	115.169
C1	C12	H16	109.989	H2	C1	H3	107.359
H2	C1	H4	108.493	H2	C1	C12	109.690
H3	C1	H4	108.603	H3	C1	C12	112.265
H4	C1	C12	110.317	C5	C9	H10	110.327
C5	C9	H11	113.187	C5	C9	S14	114.662
H6	C5	H7	107.630	H6	C5	H8	108.253
H6	C5	C9	111.449	H7	C5	H8	107.295
H7	C5	C9	109.650	H8	C5	C9	112.367
C9	S14	C12	104.457	C9	S14	O15	105.736
H10	C9	H11	107.123	H10	C9	S14	102.924
H11	C9	S14	107.886	C12	S14	O15	106.137
H13	C12	S14	107.221	H13	C12	H16	107.181
S14	C12	H16	103.329

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

using model chemistry: HF/Def2TZVPP

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	-0.209
2	H	0.071
3	H	0.045
4	H	0.103
5	C	-0.215
6	H	0.071
7	H	0.075
8	H	0.058
9	C	-0.115
10	H	0.089
11	H	0.071
12	C	-0.121
13	H	0.059
14	S	0.628
15	O	-0.700
16	H	0.091

	x	y	z	Total
	-2.061	3.836	-0.918	4.450
CHELPG
AIM
ESP

	x	y	z
x	11.007	0.068	-0.239
y	0.068	9.957	-0.205
z	-0.239	-0.205	8.849

<r²>	221.203
(<r²>)^1/2	14.873

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

using model chemistry: HF/Def2TZVPP

States and conformations

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