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	hartrees
Energy at 0K	-234.709932
Energy at 298.15K	-234.719770
Nuclear repulsion energy	213.153243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3110	12.27
2	A'	3140	3037	20.01
3	A'	3132	3029	3.31
4	A'	3121	3018	9.94
5	A'	3110	3007	15.61
6	A'	3090	2988	33.38
7	A'	3026	2926	21.37
8	A'	2987	2888	30.91
9	A'	1709	1653	28.87
10	A'	1662	1607	8.76
11	A'	1510	1460	5.23
12	A'	1475	1426	7.44
13	A'	1458	1410	2.76
14	A'	1416	1369	4.98
15	A'	1381	1335	13.90
16	A'	1344	1300	4.65
17	A'	1323	1279	0.20
18	A'	1297	1254	0.25
19	A'	1199	1160	4.89
20	A'	1090	1054	3.28
21	A'	1043	1009	3.97
22	A'	956	925	0.74
23	A'	885	856	3.43
24	A'	571	552	3.13
25	A'	472	457	0.41
26	A'	309	299	0.77
27	A'	151	146	0.72
28	A"	3086	2984	29.13
29	A"	2998	2899	14.06
30	A"	1502	1453	7.66
31	A"	1290	1247	0.27
32	A"	1104	1068	1.46
33	A"	1051	1016	41.98
34	A"	991	958	10.03
35	A"	934	903	36.96
36	A"	886	857	2.50
37	A"	768	742	7.21
38	A"	642	621	1.92
39	A"	302	292	1.47
40	A"	235	227	0.19
41	A"	164	158	1.28
42	A"	117	113	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	-0.077	3.963	0.000
H2	1.404	2.866	0.000
C3	0.325	2.960	0.000
H4	-1.546	2.026	0.000
C5	-0.469	1.886	0.000
H6	1.076	0.372	0.000
C7	0.000	0.512	0.000
H8	-1.884	-0.372	0.000
C9	-0.811	-0.551	0.000
H10	-0.874	-2.480	0.867
H11	-0.874	-2.480	-0.867
C12	-0.410	-1.996	0.000
H13	1.273	-3.355	0.000
H14	1.577	-1.861	-0.882
H15	1.577	-1.861	0.882
C16	1.090	-2.281	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8434	1.0810	2.4313	2.1137	3.7713	3.4521	4.6970	4.5734	6.5498	6.5498	5.9681	7.4421	6.1187	6.1187	6.3520
H2	1.8434		1.0833	3.0676	2.1138	2.5146	2.7408	4.6149	4.0720	5.8750	5.8750	5.1886	6.2224	4.8117	4.8117	5.1560
C3	1.0810	1.0833		2.0912	1.3352	2.6941	2.4692	3.9977	3.6898	5.6371	5.6371	5.0094	6.3858	5.0584	5.0584	5.2959
H4	2.4313	3.0676	2.0912		1.0864	3.1005	2.1643	2.4219	2.6797	4.6377	4.6377	4.1793	6.0754	5.0640	5.0640	5.0496
C5	2.1137	2.1138	1.3352	1.0864		2.1631	1.4521	2.6651	2.4609	4.4697	4.4697	3.8822	5.5235	4.3597	4.3597	4.4489
H6	3.7713	2.5146	2.6941	3.1005	2.1631		1.0853	3.0528	2.1015	3.5625	3.5625	2.7957	3.7331	2.4532	2.4532	2.6533
C7	3.4521	2.7408	2.4692	2.1643	1.4521	1.0853		2.0814	1.3371	3.2351	3.2351	2.5407	4.0715	2.9826	2.9826	2.9977
H8	4.6970	4.6149	3.9977	2.4219	2.6651	3.0528	2.0814		1.0876	2.4931	2.4931	2.1933	4.3440	3.8696	3.8696	3.5338
C9	4.5734	4.0720	3.6898	2.6797	2.4609	2.1015	1.3371	1.0876		2.1159	2.1159	1.4997	3.4946	2.8633	2.8633	2.5705
H10	6.5498	5.8750	5.6371	4.6377	4.4697	3.5625	3.2351	2.4931	2.1159		1.7348	1.0965	2.4758	3.0735	2.5273	2.1559
H11	6.5498	5.8750	5.6371	4.6377	4.4697	3.5625	3.2351	2.4931	2.1159	1.7348		1.0965	2.4758	2.5273	3.0735	2.1559
C12	5.9681	5.1886	5.0094	4.1793	3.8822	2.7957	2.5407	2.1933	1.4997	1.0965	1.0965		2.1636	2.1772	2.1772	1.5262
H13	7.4421	6.2224	6.3858	6.0754	5.5235	3.7331	4.0715	4.3440	3.4946	2.4758	2.4758	2.1636		1.7610	1.7610	1.0902
H14	6.1187	4.8117	5.0584	5.0640	4.3597	2.4532	2.9826	3.8696	2.8633	3.0735	2.5273	2.1772	1.7610		1.7635	1.0910
H15	6.1187	4.8117	5.0584	5.0640	4.3597	2.4532	2.9826	3.8696	2.8633	2.5273	3.0735	2.1772	1.7610	1.7635		1.0910
C16	6.3520	5.1560	5.2959	5.0496	4.4489	2.6533	2.9977	3.5338	2.5705	2.1559	2.1559	1.5262	1.0902	1.0910	1.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.801	H1	C3	C5	121.692
H2	C3	C5	121.507	C3	C5	H4	119.084
C3	C5	C7	124.672	H4	C5	C7	116.244
C5	C7	H6	116.222	C5	C7	C9	123.792
H6	C7	C9	119.986	C7	C9	H8	117.910
C7	C9	C12	127.088	H8	C9	C12	115.003
C9	C12	H10	108.175	C9	C12	H11	108.175
C9	C12	C16	116.314	H10	C12	H11	104.564
H10	C12	C16	109.480	H11	C12	C16	109.480
C12	C16	H13	110.462	C12	C16	H14	111.505
C12	C16	H15	111.505	H13	C16	H14	107.678
H13	C16	H15	107.678	H14	C16	H15	107.842

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.145
2	H	0.130
3	C	-0.533
4	H	0.117
5	C	0.060
6	H	0.116
7	C	0.150
8	H	0.121
9	C	-0.189
10	H	0.147
11	H	0.147
12	C	-0.280
13	H	0.143
14	H	0.162
15	H	0.162
16	C	-0.597

	x	y	z	Total
	-0.151	-0.830	0.000	0.843
CHELPG
AIM
ESP

	x	y	z
x	10.805	1.633	0.000
y	1.633	17.891	0.000
z	0.000	0.000	8.236

<r²>	249.661
(<r²>)^1/2	15.801

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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