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	hartrees
Energy at 0K	-629.467798
Energy at 298.15K	-629.479138
Nuclear repulsion energy	320.215531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3032	10.85
2	A	3348	3014	17.91
3	A	3327	2996	1.58
4	A	3297	2969	50.00
5	A	3294	2966	38.42
6	A	3287	2959	32.78
7	A	3284	2957	12.66
8	A	3273	2947	16.71
9	A	3211	2891	38.10
10	A	3207	2888	34.32
11	A	1660	1495	6.11
12	A	1651	1487	6.70
13	A	1648	1484	6.46
14	A	1646	1482	14.13
15	A	1628	1466	18.97
16	A	1618	1457	7.29
17	A	1576	1419	8.64
18	A	1571	1415	12.88
19	A	1463	1317	6.36
20	A	1445	1301	27.17
21	A	1405	1265	2.69
22	A	1387	1249	1.44
23	A	1224	1102	7.69
24	A	1182	1065	5.79
25	A	1179	1062	6.33
26	A	1165	1049	6.38
27	A	1082	974	6.90
28	A	1073	966	5.13
29	A	874	787	8.16
30	A	846	762	4.55
31	A	700	630	1.86
32	A	647	582	8.93
33	A	607	547	6.46
34	A	437	394	2.84
35	A	372	335	2.42
36	A	279	251	5.09
37	A	272	245	2.09
38	A	222	200	4.56
39	A	212	191	10.56
40	A	194	174	7.33
41	A	110	99	4.89
42	A	60	54	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.589	1.375	0.607
H2	2.317	2.157	0.417
H3	0.801	1.801	1.216
H4	2.068	0.582	1.163
C5	-2.331	0.746	-0.029
H6	-2.750	0.361	-0.950
H7	-3.148	0.918	0.662
H8	-1.873	1.706	-0.238
C9	-1.340	-0.238	0.591
H10	-1.802	-1.185	0.824
H11	-0.878	0.135	1.489
C12	1.064	0.842	-0.724
H13	0.457	1.558	-1.257
S14	0.053	-0.725	-0.549
O15	1.024	-1.665	0.519
H16	1.876	0.532	-1.364

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0845	1.0832	1.0803	4.0206	4.7210	4.7590	3.5792	3.3444	4.2544	2.8983	1.5275	2.1891	2.8474	3.0940	2.1636
H2	1.0845		1.7499	1.7600	4.8770	5.5472	5.6082	4.2645	4.3747	5.3191	3.9292	2.1448	2.5730	3.7896	4.0360	2.4512
H3	1.0832	1.7499		1.7590	3.5312	4.4023	4.0838	3.0451	3.0223	3.9805	2.3805	2.1805	2.5091	3.1710	3.5433	3.0701
H4	1.0803	1.7600	1.7590		4.5601	5.2660	5.2501	4.3309	3.5516	4.2675	2.9969	2.1535	3.0668	2.9496	2.5605	2.5354
C5	4.0206	4.8770	3.5312	4.5601		1.0833	1.0837	1.0837	1.5283	2.1764	2.1885	3.4667	3.1529	2.8486	4.1683	4.4186
H6	4.7210	5.5472	4.4023	5.2660	1.0833		1.7516	1.7574	2.1734	2.5369	3.0836	3.8516	3.4378	3.0325	4.5291	4.6480
H7	4.7590	5.6082	4.0838	5.2501	1.0837	1.7516		1.7480	2.1468	2.5017	2.5394	4.4347	4.1340	3.7955	4.9093	5.4305
H8	3.5792	4.2645	3.0451	4.3309	1.0837	1.7574	1.7480		2.1801	3.0807	2.5378	3.1002	2.5481	3.1168	4.5097	4.0869
C9	3.3444	4.3747	3.0223	3.5516	1.5283	2.1734	2.1468	2.1801		1.0785	1.0769	2.9460	3.1425	1.8646	2.7629	3.8420
H10	4.2544	5.3191	3.9805	4.2675	2.1764	2.5369	2.5017	3.0807	1.0785		1.7434	3.8367	4.1182	2.3529	2.8832	4.6111
H11	2.8983	3.9292	2.3805	2.9969	2.1885	3.0836	2.5394	2.5378	1.0769	1.7434		3.0282	3.3690	2.3999	2.7936	3.9853
C12	1.5275	2.1448	2.1805	2.1535	3.4667	3.8516	4.4347	3.1002	2.9460	3.8367	3.0282		1.0793	1.8731	2.7990	1.0792
H13	2.1891	2.5730	2.5091	3.0668	3.1529	3.4378	4.1340	2.5481	3.1425	4.1182	3.3690	1.0793		2.4240	3.7237	1.7538
S14	2.8474	3.7896	3.1710	2.9496	2.8486	3.0325	3.7955	3.1168	1.8646	2.3529	2.3999	1.8731	2.4240		1.7232	2.3597
O15	3.0940	4.0360	3.5433	2.5605	4.1683	4.5291	4.9093	4.5097	2.7629	2.8832	2.7936	2.7990	3.7237	1.7232		3.0166
H16	2.1636	2.4512	3.0701	2.5354	4.4186	4.6480	5.4305	4.0869	3.8420	4.6111	3.9853	1.0792	1.7538	2.3597	3.0166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.104	C1	C12	S14	113.324
C1	C12	H16	111.033	H2	C1	H3	107.655
H2	C1	H4	108.786	H2	C1	C12	109.221
H3	C1	H4	108.782	H3	C1	C12	112.152
H4	C1	C12	110.158	C5	C9	H10	112.061
C5	C9	H11	113.148	C5	C9	S14	113.825
H6	C5	H7	107.855	H6	C5	H8	108.383
H6	C5	C9	111.517	H7	C5	H8	107.510
H7	C5	C9	109.370	H8	C5	C9	112.039
C9	S14	C12	104.034	C9	S14	O15	100.650
H10	C9	H11	107.969	H10	C9	S14	102.878
H11	C9	S14	106.240	C12	S14	O15	102.129
H13	C12	S14	107.297	H13	C12	H16	108.687
S14	C12	H16	102.792

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

using model chemistry: HF/SDD

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	-0.533
2	H	0.191
3	H	0.169
4	H	0.262
5	C	-0.538
6	H	0.197
7	H	0.205
8	H	0.182
9	C	-0.499
10	H	0.257
11	H	0.249
12	C	-0.501
13	H	0.212
14	S	0.653
15	O	-0.757
16	H	0.250

	x	y	z	Total
	-2.967	4.939	-1.377	5.923
CHELPG
AIM
ESP

	x	y	z
x	10.485	-0.186	-0.286
y	-0.186	9.297	-0.763
z	-0.286	-0.763	7.764

<r²>	233.968
(<r²>)^1/2	15.296

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

using model chemistry: HF/SDD

States and conformations

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