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	hartrees
Energy at 0K	-234.366366
Energy at 298.15K	-234.376181
HF Energy	-234.366366
Nuclear repulsion energy	213.026554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3122	12.65
2	A'	3183	3039	22.49
3	A'	3177	3033	3.10
4	A'	3166	3023	10.16
5	A'	3156	3013	18.59
6	A'	3147	3004	30.41
7	A'	3062	2924	22.47
8	A'	3030	2893	32.05
9	A'	1743	1664	29.71
10	A'	1687	1610	8.50
11	A'	1510	1442	6.91
12	A'	1471	1405	8.85
13	A'	1456	1390	3.01
14	A'	1419	1354	9.44
15	A'	1380	1318	11.47
16	A'	1340	1279	4.59
17	A'	1320	1261	0.17
18	A'	1291	1232	0.24
19	A'	1211	1156	5.09
20	A'	1113	1063	5.27
21	A'	1042	995	3.79
22	A'	959	916	2.30
23	A'	907	866	3.51
24	A'	571	545	3.63
25	A'	470	449	0.37
26	A'	309	295	0.61
27	A'	150	143	0.72
28	A"	3141	2999	28.03
29	A"	3056	2918	13.14
30	A"	1501	1433	9.77
31	A"	1287	1229	0.25
32	A"	1100	1050	1.76
33	A"	1047	1000	50.74
34	A"	984	939	10.66
35	A"	927	885	46.88
36	A"	878	839	2.61
37	A"	765	730	9.19
38	A"	637	609	2.03
39	A"	307	293	1.79
40	A"	238	227	0.36
41	A"	162	155	1.61
42	A"	117	111	0.57

Atom	x (Å)	y (Å)	z (Å)
H1	-0.041	3.833	0.000
H2	1.366	2.740	0.000
C3	0.342	2.872	0.000
H4	-1.503	1.968	0.000
C5	-0.479	1.808	0.000
H6	1.021	0.359	0.000
C7	0.000	0.511	0.000
H8	-1.850	-0.353	0.000
C9	-0.831	-0.543	0.000
H10	-0.841	-2.447	0.877
H11	-0.841	-2.447	-0.877
C12	-0.415	-1.954	0.000
H13	1.309	-3.256	0.000
H14	1.549	-1.730	-0.875
H15	1.549	-1.730	0.875
C16	1.097	-2.184	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7819	1.0348	2.3696	2.0716	3.6330	3.3224	4.5603	4.4474	6.3915	6.3915	5.7997	7.2168	5.8520	5.8520	6.1239
H2	1.7819		1.0325	2.9712	2.0672	2.4060	2.6145	4.4625	3.9511	5.7052	5.7052	5.0214	5.9967	4.5591	4.5591	4.9315
C3	1.0348	1.0325		2.0546	1.3438	2.6031	2.3856	3.8997	3.6114	5.5193	5.5193	4.8856	6.2040	4.8377	4.8377	5.1120
H4	2.3696	2.9712	2.0546		1.0363	2.9937	2.0934	2.3470	2.5999	4.5501	4.5501	4.0707	5.9332	4.8742	4.8742	4.8992
C5	2.0716	2.0672	1.3438	1.0363		2.0862	1.3830	2.5596	2.3780	4.3600	4.3600	3.7634	5.3710	4.1713	4.1713	4.2923
H6	3.6330	2.4060	2.6031	2.9937	2.0862		1.0327	2.9589	2.0610	3.4802	3.4802	2.7234	3.6267	2.3258	2.3258	2.5442
C7	3.3224	2.6145	2.3856	2.0934	1.3830	1.0327		2.0422	1.3428	3.1979	3.1979	2.5002	3.9882	2.8614	2.8614	2.9098
H8	4.5603	4.4625	3.8997	2.3470	2.5596	2.9589	2.0422		1.0367	2.4848	2.4848	2.1505	4.2910	3.7705	3.7705	3.4702
C9	4.4474	3.9511	3.6114	2.5999	2.3780	2.0610	1.3428	1.0367		2.0960	2.0960	1.4711	3.4556	2.7998	2.7998	2.5320
H10	6.3915	5.7052	5.5193	4.5501	4.3600	3.4802	3.1979	2.4848	2.0960		1.7531	1.0918	2.4586	3.0482	2.4945	2.1433
H11	6.3915	5.7052	5.5193	4.5501	4.3600	3.4802	3.1979	2.4848	2.0960	1.7531		1.0918	2.4586	2.4945	3.0482	2.1433
C12	5.7997	5.0214	4.8856	4.0707	3.7634	2.7234	2.5002	2.1505	1.4711	1.0918	1.0918		2.1607	2.1618	2.1618	1.5300
H13	7.2168	5.9967	6.2040	5.9332	5.3710	3.6267	3.9882	4.2910	3.4556	2.4586	2.4586	2.1607		1.7752	1.7752	1.0930
H14	5.8520	4.5591	4.8377	4.8742	4.1713	2.3258	2.8614	3.7705	2.7998	3.0482	2.4945	2.1618	1.7752		1.7505	1.0842
H15	5.8520	4.5591	4.8377	4.8742	4.1713	2.3258	2.8614	3.7705	2.7998	2.4945	3.0482	2.1618	1.7752	1.7505		1.0842
C16	6.1239	4.9315	5.1120	4.8992	4.2923	2.5442	2.9098	3.4702	2.5320	2.1433	2.1433	1.5300	1.0930	1.0842	1.0842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.076	H1	C3	C5	120.584
H2	C3	C5	120.340	C3	C5	H4	118.799
C3	C5	C7	122.056	H4	C5	C7	119.145
C5	C7	H6	118.731	C5	C7	C9	121.475
H6	C7	C9	119.793	C7	C9	H8	117.663
C7	C9	C12	125.320	H8	C9	C12	117.018
C9	C12	H10	108.831	C9	C12	H11	108.831
C9	C12	C16	115.053	H10	C12	H11	106.799
H10	C12	C16	108.509	H11	C12	C16	108.509
C12	C16	H13	109.806	C12	C16	H14	110.411
C12	C16	H15	110.411	H13	C16	H14	109.254
H13	C16	H15	109.254	H14	C16	H15	107.663

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.156
2	H	0.150
3	C	-0.388
4	H	0.146
5	C	-0.123
6	H	0.145
7	C	-0.015
8	H	0.146
9	C	-0.005
10	H	0.174
11	H	0.174
12	C	-0.457
13	H	0.168
14	H	0.174
15	H	0.174
16	C	-0.617

	x	y	z	Total
	-0.148	-0.845	0.000	0.858
CHELPG
AIM
ESP

	x	y	z
x	10.252	2.001	0.000
y	2.001	17.253	0.000
z	0.000	0.000	7.562

<r²>	249.039
(<r²>)^1/2	15.781

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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