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	hartrees
Energy at 0K	-631.815029
Energy at 298.15K	-631.826607
HF Energy	-631.815029
Nuclear repulsion energy	331.477439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3014	13.80
2	A	3147	3010	11.65
3	A	3140	3004	19.31
4	A	3135	2999	25.55
5	A	3130	2994	3.99
6	A	3124	2988	6.68
7	A	3088	2954	5.38
8	A	3084	2950	14.09
9	A	3060	2927	20.90
10	A	3055	2922	18.92
11	A	1517	1451	9.69
12	A	1511	1445	1.35
13	A	1508	1443	5.80
14	A	1498	1433	13.35
15	A	1481	1417	12.37
16	A	1467	1403	6.91
17	A	1420	1358	8.89
18	A	1415	1354	7.46
19	A	1326	1268	0.84
20	A	1303	1246	2.39
21	A	1270	1214	1.74
22	A	1261	1207	0.34
23	A	1101	1053	6.42
24	A	1090	1043	105.09
25	A	1076	1029	20.28
26	A	1068	1021	11.37
27	A	1035	990	4.58
28	A	999	955	2.22
29	A	985	942	7.38
30	A	806	771	9.69
31	A	771	738	10.14
32	A	688	658	19.25
33	A	608	582	7.02
34	A	479	458	6.81
35	A	378	361	1.66
36	A	322	308	3.64
37	A	309	296	2.81
38	A	249	238	2.88
39	A	224	214	6.43
40	A	197	189	3.69
41	A	125	119	2.15
42	A	76	73	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.596	1.366	0.560
H2	2.336	2.132	0.319
H3	0.856	1.816	1.225
H4	2.094	0.553	1.093
C5	-2.265	0.754	-0.075
H6	-2.596	0.370	-1.044
H7	-3.152	0.895	0.545
H8	-1.816	1.737	-0.231
C9	-1.305	-0.210	0.607
H10	-1.805	-1.147	0.864
H11	-0.874	0.189	1.526
C12	0.966	0.823	-0.713
H13	0.278	1.519	-1.195
S14	0.077	-0.765	-0.459
O15	0.969	-1.598	0.426
H16	1.737	0.565	-1.443

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0919	1.0919	1.0923	3.9600	4.5974	4.7710	3.5220	3.3015	4.2392	2.9019	1.5201	2.2000	2.8081	3.0322	2.1611
H2	1.0919		1.7636	1.7750	4.8185	5.4116	5.6298	4.2067	4.3385	5.3095	3.9417	2.1574	2.6274	3.7551	3.9739	2.4325
H3	1.0919	1.7636		1.7730	3.5437	4.3768	4.1682	3.0444	3.0258	3.9982	2.3938	2.1804	2.5061	3.1784	3.5072	3.0752
H4	1.0923	1.7750	1.7730		4.5168	5.1570	5.2854	4.2946	3.5170	4.2594	3.0218	2.1457	3.0767	2.8656	2.5171	2.5601
C5	3.9600	4.8185	3.5437	4.5168		1.0933	1.0919	1.0918	1.5221	2.1690	2.1948	3.2941	2.8816	2.8173	4.0293	4.2333
H6	4.5974	5.4116	4.3768	5.1570	1.0933		1.7636	1.7714	2.1748	2.5621	3.0989	3.6064	3.0989	2.9625	4.3290	4.3561
H7	4.7710	5.6298	4.1682	5.2854	1.0919	1.7636		1.7594	2.1537	2.4666	2.5784	4.3068	3.8962	3.7669	4.8173	5.2882
H8	3.5220	4.2067	3.0444	4.2946	1.0918	1.7714	1.7594		2.1809	3.0844	2.5242	2.9683	2.3154	3.1459	4.3940	3.9330
C9	3.3015	4.3385	3.0258	3.5170	1.5221	2.1748	2.1537	2.1809		1.0921	1.0909	2.8226	2.9569	1.8307	2.6692	3.7490
H10	4.2392	5.3095	3.9982	4.2594	2.1690	2.5621	2.4666	3.0844	1.0921		1.7575	3.7476	3.9603	2.3314	2.8438	4.5603
H11	2.9019	3.9417	2.3938	3.0218	2.1948	3.0989	2.5784	2.5242	1.0909	1.7575		2.9672	3.2408	2.3989	2.7926	3.9719
C12	1.5201	2.1574	2.1804	2.1457	3.2941	3.6064	4.3068	2.9683	2.8226	3.7476	2.9672		1.0918	1.8379	2.6752	1.0923
H13	2.2000	2.6274	2.5061	3.0767	2.8816	3.0989	3.8962	2.3154	2.9569	3.9603	3.2408	1.0918		2.4088	3.5809	1.7614
S14	2.8081	3.7551	3.1784	2.8656	2.8173	2.9625	3.7669	3.1459	1.8307	2.3314	2.3989	1.8379	2.4088		1.5070	2.3441
O15	3.0322	3.9739	3.5072	2.5171	4.0293	4.3290	4.8173	4.3940	2.6692	2.8438	2.7926	2.6752	3.5809	1.5070		2.9599
H16	2.1611	2.4325	3.0752	2.5601	4.2333	4.3561	5.2882	3.9330	3.7490	4.5603	3.9719	1.0923	1.7614	2.3441	2.9599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.761	C1	C12	S14	113.157
C1	C12	H16	110.563	H2	C1	H3	107.728
H2	C1	H4	108.710	H2	C1	C12	110.292
H3	C1	H4	108.538	H3	C1	C12	112.143
H4	C1	C12	109.349	C5	C9	H10	111.069
C5	C9	H11	113.238	C5	C9	S14	114.023
H6	C5	H7	107.615	H6	C5	H8	108.323
H6	C5	C9	111.456	H7	C5	H8	107.356
H7	C5	C9	109.861	H8	C5	C9	112.045
C9	S14	C12	100.600	C9	S14	O15	105.796
H10	C9	H11	107.238	H10	C9	S14	102.879
H11	C9	S14	107.684	C12	S14	O15	105.798
H13	C12	S14	107.888	H13	C12	H16	107.508
S14	C12	H16	103.306

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

using model chemistry: wB97X-D/6-311G**

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	-0.334
2	H	0.134
3	H	0.118
4	H	0.163
5	C	-0.340
6	H	0.137
7	H	0.140
8	H	0.127
9	C	-0.442
10	H	0.178
11	H	0.173
12	C	-0.452
13	H	0.158
14	S	0.656
15	O	-0.595
16	H	0.179

	x	y	z	Total
	-2.497	3.423	-1.051	4.365
CHELPG
AIM
ESP

	x	y	z
x	11.038	0.091	-0.226
y	0.091	10.108	-0.207
z	-0.226	-0.207	8.836

<r²>	219.781
(<r²>)^1/2	14.825

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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