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	hartrees
Energy at 0K	-234.358556
Energy at 298.15K	-234.368185
HF Energy	-234.358556
Nuclear repulsion energy	214.338136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3118	14.95
2	A	3178	3035	8.08
3	A	3165	3022	22.58
4	A	3160	3018	52.67
5	A	3154	3011	0.91
6	A	3138	2996	5.52
7	A	3108	2968	16.21
8	A	3063	2925	11.85
9	A	3046	2908	33.99
10	A	3023	2887	27.08
11	A	1766	1686	1.41
12	A	1727	1649	20.06
13	A	1493	1426	13.93
14	A	1480	1414	8.23
15	A	1464	1398	15.77
16	A	1444	1379	2.19
17	A	1416	1352	3.80
18	A	1374	1312	0.11
19	A	1333	1273	1.18
20	A	1326	1266	1.40
21	A	1312	1253	2.35
22	A	1223	1168	1.39
23	A	1142	1090	5.30
24	A	1120	1070	7.01
25	A	1066	1018	0.88
26	A	1054	1007	7.04
27	A	1033	986	11.72
28	A	1004	959	41.36
29	A	963	919	21.14
30	A	945	903	35.15
31	A	934	892	2.71
32	A	899	859	3.59
33	A	785	749	0.49
34	A	598	571	6.44
35	A	548	523	9.42
36	A	469	448	0.37
37	A	316	302	0.42
38	A	282	270	2.33
39	A	214	205	1.30
40	A	159	152	0.63
41	A	134	128	0.08
42	A	77	73	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.692	0.479	-0.012
H2	2.935	1.161	-0.833
H3	2.536	1.070	0.891
H4	3.548	-0.183	0.143
C5	1.487	-0.297	-0.327
H6	1.492	-0.907	-1.170
C7	0.384	-0.244	0.429
H8	0.383	0.366	1.272
C9	-0.822	-1.016	0.115
H10	-0.630	-1.617	-0.779
H11	-1.030	-1.698	0.948
C12	-2.031	-0.198	-0.124
H13	-2.915	-0.700	-0.346
C14	-2.067	1.138	-0.079
H15	-2.962	1.637	-0.262
H16	-1.216	1.696	0.129

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0943	1.0910	1.0930	1.4671	2.1679	2.4580	2.6446	3.8210	4.0020	4.4174	4.7729	5.7396	4.8050	5.7766	4.0958
H2	1.0943		1.7721	1.7705	2.1157	2.5438	3.1732	3.4021	4.4442	4.5196	5.2023	5.1974	6.1583	5.0586	5.9435	4.2947
H3	1.0910	1.7721		1.7757	2.1100	3.0408	2.5632	2.2969	4.0289	4.4759	4.5147	4.8476	5.8635	4.7048	5.6459	3.8796
H4	1.0930	1.7705	1.7757		2.1166	2.5441	3.1767	3.4045	4.4486	4.5122	4.8884	5.5854	6.5020	5.7723	6.7712	5.1210
C5	1.4671	2.1157	2.1100	2.1166		1.0406	1.3378	2.0531	2.4586	2.5357	3.1503	3.5256	4.4209	3.8407	4.8513	3.3891
H6	2.1679	2.5438	3.0408	2.5441	1.0406		2.0547	2.9689	2.6491	2.2717	3.3867	3.7434	4.4887	4.2474	5.2092	3.9749
C7	2.4580	3.1732	2.5632	3.1767	1.3378	2.0547		1.0410	1.4664	2.0911	2.0940	2.4783	3.4198	2.8592	3.8998	2.5323
H8	2.6446	3.4021	2.2969	3.4045	2.0531	2.9689	1.0410		2.1687	3.0276	2.5227	2.8454	3.8255	2.9024	3.8928	2.3729
C9	3.8210	4.4442	4.0289	4.4486	2.4586	2.6491	1.4664	2.1687		1.0938	1.0968	1.4789	2.1662	2.4950	3.4285	2.7402
H10	4.0020	4.5196	4.4759	4.5122	2.5357	2.2717	2.0911	3.0276	1.0938		1.7742	2.0989	2.5000	3.1847	4.0360	3.4847
H11	4.4174	5.2023	4.5147	4.8884	3.1503	3.3867	2.0940	2.5227	1.0968	1.7742		2.0977	2.4947	3.1893	4.0391	3.4962
C12	4.7729	5.1974	4.8476	5.5854	3.5256	3.7434	2.4783	2.8454	1.4789	2.0989	2.0977		1.0406	1.3371	2.0618	2.0775
H13	5.7396	6.1583	5.8635	6.5020	4.4209	4.4887	3.4198	3.8255	2.1662	2.5000	2.4947	1.0406		2.0416	2.3387	2.9755
C14	4.8050	5.0586	4.7048	5.7723	3.8407	4.2474	2.8592	2.9024	2.4950	3.1847	3.1893	1.3371	2.0416		1.0405	1.0388
H15	5.7766	5.9435	5.6459	6.7712	4.8513	5.2092	3.8998	3.8928	3.4285	4.0360	4.0391	2.0618	2.3387	1.0405		1.7899
H16	4.0958	4.2947	3.8796	5.1210	3.3891	3.9749	2.5323	2.3729	2.7402	3.4847	3.4962	2.0775	2.9755	1.0388	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.666	C1	C5	C7	122.344
H2	C1	H3	108.372	H2	C1	H4	108.090
H2	C1	C5	110.540	H3	C1	H4	108.792
H3	C1	C5	110.282	H4	C1	C5	110.692
C5	C7	H8	118.802	C5	C7	C9	122.441
H6	C5	C7	118.989	C7	C9	H10	108.650
C7	C9	H11	108.707	C7	C9	C12	114.583
H8	C7	C9	118.757	C9	C12	H13	117.528
C9	C12	C14	124.673	H10	C9	H11	108.180
H10	C9	C12	108.407	H11	C9	C12	108.145
C12	C14	H15	119.746	C12	C14	H16	121.438
H13	C12	C14	117.799	H15	C14	H16	118.815

All results from a given calculation for C₆H₁₀ (1,4-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	C	-0.729
2	H	0.175
3	H	0.168
4	H	0.174
5	C	-0.062
6	H	0.145
7	C	0.146
8	H	0.148
9	C	-0.528
10	H	0.170
11	H	0.176
12	C	-0.058
13	H	0.149
14	C	-0.379
15	H	0.151
16	H	0.156

	x	y	z	Total
	0.368	-0.320	-0.059	0.491
CHELPG
AIM
ESP

	x	y	z
x	13.231	0.153	-0.831
y	0.153	10.649	0.113
z	-0.831	0.113	8.586

<r²>	234.946
(<r²>)^1/2	15.328

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

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

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)