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	hartrees
Energy at 0K	-233.084064
Energy at 298.15K	-233.094238
HF Energy	-233.084064
Nuclear repulsion energy	213.942988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3051	18.99
2	A'	3312	3002	16.05
3	A'	3294	2985	6.53
4	A'	3280	2973	14.45
5	A'	3269	2963	18.14
6	A'	3222	2920	52.88
7	A'	3163	2867	25.41
8	A'	3140	2846	44.16
9	A'	1875	1699	27.56
10	A'	1801	1633	10.93
11	A'	1624	1472	2.87
12	A'	1599	1450	1.94
13	A'	1572	1424	2.05
14	A'	1541	1397	5.09
15	A'	1502	1362	18.15
16	A'	1450	1314	4.54
17	A'	1424	1291	0.46
18	A'	1400	1269	0.10
19	A'	1275	1156	5.95
20	A'	1163	1054	0.69
21	A'	1114	1010	3.58
22	A'	1017	922	0.45
23	A'	936	848	1.58
24	A'	607	550	2.08
25	A'	498	452	0.51
26	A'	329	298	1.22
27	A'	160	145	0.89
28	A"	3224	2922	48.97
29	A"	3155	2859	20.53
30	A"	1615	1464	6.57
31	A"	1400	1269	0.56
32	A"	1209	1096	3.08
33	A"	1144	1037	39.89
34	A"	1095	993	23.78
35	A"	1053	955	43.36
36	A"	972	881	1.45
37	A"	830	752	5.55
38	A"	695	630	2.72
39	A"	323	293	1.62
40	A"	246	223	0.59
41	A"	168	152	1.17
42	A"	116	105	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	-0.157	3.941	0.000
H2	1.333	2.878	0.000
C3	0.262	2.954	0.000
H4	-1.572	2.007	0.000
C5	-0.503	1.883	0.000
H6	1.066	0.395	0.000
C7	0.000	0.512	0.000
H8	-1.849	-0.375	0.000
C9	-0.786	-0.547	0.000
H10	-0.831	-2.471	0.863
H11	-0.831	-2.471	-0.863
C12	-0.374	-1.992	0.000
H13	1.298	-3.349	0.000
H14	1.606	-1.868	-0.877
H15	1.606	-1.868	0.877
C16	1.122	-2.281	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8306	1.0718	2.3960	2.0866	3.7513	3.4320	4.6360	4.5312	6.5043	6.5043	5.9369	7.4338	6.1334	6.1334	6.3519
H2	1.8306		1.0739	3.0324	2.0886	2.4973	2.7150	4.5506	4.0267	5.8336	5.8336	5.1601	6.2268	4.8336	4.8336	5.1628
C3	1.0718	1.0739		2.0639	1.3166	2.6831	2.4559	3.9425	3.6543	5.6008	5.6008	4.9871	6.3881	5.0823	5.0823	5.3054
H4	2.3960	3.0324	2.0639		1.0752	3.0916	2.1687	2.3984	2.6717	4.6198	4.6198	4.1746	6.0764	5.0872	5.0872	5.0638
C5	2.0866	2.0886	1.3166	1.0752		2.1634	1.4603	2.6289	2.4461	4.4506	4.4506	3.8774	5.5338	4.3919	4.3919	4.4702
H6	3.7513	2.4973	2.6831	3.0916	2.1634		1.0728	3.0152	2.0774	3.5429	3.5429	2.7873	3.7509	2.4857	2.4857	2.6760
C7	3.4320	2.7150	2.4559	2.1687	1.4603	1.0728		2.0511	1.3186	3.2145	3.2145	2.5322	4.0740	3.0023	3.0023	3.0103
H8	4.6360	4.5506	3.9425	2.3984	2.6289	3.0152	2.0511		1.0770	2.4844	2.4844	2.1888	4.3299	3.8643	3.8643	3.5298
C9	4.5312	4.0267	3.6543	2.6717	2.4461	2.0774	1.3186	1.0770		2.1092	2.1092	1.5031	3.4924	2.8695	2.8695	2.5784
H10	6.5043	5.8336	5.6008	4.6198	4.4506	3.5429	3.2145	2.4844	2.1092		1.7252	1.0872	2.4590	3.0535	2.5099	2.1432
H11	6.5043	5.8336	5.6008	4.6198	4.4506	3.5429	3.2145	2.4844	2.1092	1.7252		1.0872	2.4590	2.5099	3.0535	2.1432
C12	5.9369	5.1601	4.9871	4.1746	3.8774	2.7873	2.5322	2.1888	1.5031	1.0872	1.0872		2.1532	2.1684	2.1684	1.5234
H13	7.4338	6.2268	6.3881	6.0764	5.5338	3.7509	4.0740	4.3299	3.4924	2.4590	2.4590	2.1532		1.7484	1.7484	1.0827
H14	6.1334	4.8336	5.0823	5.0872	4.3919	2.4857	3.0023	3.8643	2.8695	3.0535	2.5099	2.1684	1.7484		1.7531	1.0829
H15	6.1334	4.8336	5.0823	5.0872	4.3919	2.4857	3.0023	3.8643	2.8695	2.5099	3.0535	2.1684	1.7484	1.7531		1.0829
C16	6.3519	5.1628	5.3054	5.0638	4.4702	2.6760	3.0103	3.5298	2.5784	2.1432	2.1432	1.5234	1.0827	1.0829	1.0829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.115	H1	C3	C5	121.432
H2	C3	C5	121.453	C3	C5	H4	118.943
C3	C5	C7	124.281	H4	C5	C7	116.777
C5	C7	H6	116.476	C5	C7	C9	123.261
H6	C7	C9	120.262	C7	C9	H8	117.422
C7	C9	C12	127.516	H8	C9	C12	115.062
C9	C12	H10	107.950	C9	C12	H11	107.950
C9	C12	C16	116.840	H10	C12	H11	105.011
H10	C12	C16	109.221	H11	C12	C16	109.221
C12	C16	H13	110.275	C12	C16	H14	111.484
C12	C16	H15	111.484	H13	C16	H14	107.676
H13	C16	H15	107.676	H14	C16	H15	108.082

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

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	H	0.071
2	H	0.052
3	C	-0.136
4	H	0.057
5	C	-0.114
6	H	0.041
7	C	-0.023
8	H	0.050
9	C	-0.083
10	H	0.040
11	H	0.040
12	C	0.019
13	H	0.066
14	H	0.056
15	H	0.056
16	C	-0.194

	x	y	z	Total
	-0.158	-0.728	0.000	0.745
CHELPG
AIM
ESP

	x	y	z
x	10.073	1.981	0.000
y	1.981	16.227	0.000
z	0.000	0.000	7.420

<r²>	248.659
(<r²>)^1/2	15.769

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)