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	hartrees
Energy at 0K	-628.489536
Energy at 298.15K	-628.500824
Nuclear repulsion energy	321.409612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3064	6.61
2	A	3198	3053	4.44
3	A	3168	3024	10.77
4	A	3154	3011	7.95
5	A	3148	3006	13.70
6	A	3138	2995	5.61
7	A	3127	2985	5.08
8	A	3124	2982	7.45
9	A	3079	2939	13.32
10	A	2962	2828	31.90
11	A	1587	1515	15.55
12	A	1568	1497	20.66
13	A	1565	1494	8.84
14	A	1563	1492	16.81
15	A	1524	1455	6.83
16	A	1512	1443	9.80
17	A	1482	1415	51.12
18	A	1471	1404	7.27
19	A	1307	1247	1.89
20	A	1294	1235	1.48
21	A	1288	1230	3.45
22	A	1268	1210	3.77
23	A	1105	1055	14.08
24	A	1088	1039	7.33
25	A	1071	1022	9.71
26	A	1044	997	1.18
27	A	1025	979	4.62
28	A	1006	961	5.44
29	A	886	846	35.51
30	A	829	792	7.75
31	A	793	757	6.71
32	A	616	588	11.29
33	A	526	502	1.87
34	A	484	462	3.41
35	A	339	323	1.19
36	A	295	282	12.46
37	A	273	261	1.20
38	A	253	241	3.48
39	A	197	188	1.34
40	A	170	162	3.55
41	A	117	112	2.76
42	A	87	83	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.890	-1.071	0.543
H2	-2.810	-1.602	0.290
H3	-1.450	-1.531	1.432
H4	-2.123	-0.013	0.772
C5	2.439	-0.616	-0.021
H6	2.875	0.019	-0.798
H7	3.233	-0.895	0.679
H8	2.072	-1.534	-0.491
C9	1.327	0.116	0.716
H10	1.667	1.053	1.162
H11	0.837	-0.489	1.481
C12	-0.917	-1.057	-0.619
H13	-0.139	-1.820	-0.598
S14	-0.006	0.667	-0.529
O15	-1.051	1.619	0.302
H16	-1.413	-1.045	-1.591

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0925	1.0932	1.1069	4.3887	5.0684	5.1278	4.1203	3.4333	4.1889	2.9411	1.5156	2.2204	2.7781	2.8277	2.1865
H2	1.0925		1.7769	1.7973	5.3497	6.0111	6.0969	4.9443	4.5003	5.2782	3.9943	2.1698	2.8236	3.6993	3.6704	2.4084
H3	1.0932	1.7769		1.7869	4.2510	5.1070	4.7859	4.0125	3.3076	4.0583	2.5134	2.1711	2.4336	3.2806	3.3704	3.0613
H4	1.1069	1.7973	1.7869		4.6692	5.2388	5.4291	4.6371	3.4530	3.9567	3.0802	2.1164	3.0133	2.5764	2.0082	2.6742
C5	4.3887	5.3497	4.2510	4.6692		1.0942	1.0950	1.0946	1.5216	2.1865	2.1997	3.4368	2.9027	2.8067	4.1571	4.1810
H6	5.0684	6.0111	5.1070	5.2388	1.0942		1.7735	1.7751	2.1673	2.5238	3.0994	3.9457	3.5363	2.9646	4.3803	4.4884
H7	5.1278	6.0969	4.7859	5.4291	1.0950	1.7735		1.7680	2.1582	2.5459	2.5597	4.3512	3.7221	3.7932	4.9822	5.1726
H8	4.1203	4.9443	4.0125	4.6371	1.0946	1.7751	1.7680		2.1760	3.0966	2.5506	3.0289	2.2313	3.0261	4.5082	3.6860
C9	3.4333	4.5003	3.3076	3.4530	1.5216	2.1673	2.1582	2.1760		1.0918	1.0918	2.8627	2.7614	1.9052	2.8438	3.7652
H10	4.1889	5.2782	4.0583	3.9567	2.1865	2.5238	2.5459	3.0966	1.0918		1.7804	3.7820	3.8230	2.4103	2.9073	4.6334
H11	2.9411	3.9943	2.5134	3.0802	2.1997	3.0994	2.5597	2.5506	1.0918	1.7804		2.7938	2.6539	2.4667	3.0656	3.8472
C12	1.5156	2.1698	2.1711	2.1164	3.4368	3.9457	4.3512	3.0289	2.8627	3.7820	2.7938		1.0901	1.9518	2.8337	1.0910
H13	2.2204	2.8236	2.4336	3.0133	2.9027	3.5363	3.7221	2.2313	2.7614	3.8230	2.6539	1.0901		2.4913	3.6706	1.7914
S14	2.7781	3.6993	3.2806	2.5764	2.8067	2.9646	3.7932	3.0261	1.9052	2.4103	2.4667	1.9518	2.4913		1.6409	2.4571
O15	2.8277	3.6704	3.3704	2.0082	4.1571	4.3803	4.9822	4.5082	2.8438	2.9073	3.0656	2.8337	3.6706	1.6409		3.2884
H16	2.1865	2.4084	3.0613	2.6742	4.1810	4.4884	5.1726	3.6860	3.7652	4.6334	3.8472	1.0910	1.7914	2.4571	3.2884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	115.933	C1	C12	S14	105.803
C1	C12	H16	113.028	H2	C1	H3	108.771
H2	C1	H4	109.602	H2	C1	C12	111.571
H3	C1	H4	108.619	H3	C1	C12	111.635
H4	C1	C12	106.574	C5	C9	H10	112.533
C5	C9	H11	113.617	C5	C9	S14	109.474
H6	C5	H7	108.214	H6	C5	H8	108.385
H6	C5	C9	110.843	H7	C5	H8	107.697
H7	C5	C9	110.075	H8	C5	C9	111.509
C9	S14	C12	95.830	C9	S14	O15	106.394
H10	C9	H11	109.240	H10	C9	S14	103.736
H11	C9	S14	107.673	C12	S14	O15	103.793
H13	C12	S14	106.502	H13	C12	H16	110.436
S14	C12	H16	104.097

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

using model chemistry: mPW1PW91/3-21G

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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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	-0.671
2	H	0.231
3	H	0.214
4	H	0.273
5	C	-0.656
6	H	0.239
7	H	0.245
8	H	0.225
9	C	-0.734
10	H	0.278
11	H	0.271
12	C	-0.713
13	H	0.252
14	S	0.878
15	O	-0.599
16	H	0.265

	x	y	z	Total
	2.495	-3.284	-0.511	4.156
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>	234.271
(<r²>)^1/2	15.306

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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