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	hartrees
Energy at 0K	-233.339746
Energy at 298.15K	-233.349434
Nuclear repulsion energy	214.096076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3125	17.61
2	A	3162	3051	8.22
3	A	3150	3039	36.46
4	A	3144	3034	26.79
5	A	3137	3027	2.41
6	A	3111	3002	8.08
7	A	3076	2968	21.14
8	A	3044	2938	13.78
9	A	3034	2928	26.89
10	A	3016	2910	24.95
11	A	1742	1681	0.68
12	A	1719	1658	9.37
13	A	1559	1505	9.90
14	A	1550	1496	7.84
15	A	1530	1477	12.72
16	A	1497	1444	1.75
17	A	1464	1412	4.50
18	A	1392	1343	1.29
19	A	1375	1326	1.14
20	A	1367	1319	2.83
21	A	1351	1303	0.30
22	A	1270	1225	1.01
23	A	1156	1116	5.40
24	A	1131	1091	3.93
25	A	1107	1068	0.36
26	A	1051	1014	10.24
27	A	1044	1008	2.51
28	A	1020	985	36.70
29	A	995	961	23.30
30	A	971	937	32.20
31	A	908	876	1.30
32	A	905	873	2.85
33	A	794	766	0.50
34	A	619	597	5.83
35	A	554	535	8.99
36	A	472	455	0.26
37	A	324	313	0.59
38	A	286	276	1.82
39	A	207	200	1.56
40	A	157	152	0.56
41	A	127	123	0.03
42	A	75	73	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.755	0.466	0.036
H2	2.980	1.291	-0.651
H3	2.684	0.871	1.051
H4	3.606	-0.228	0.001
C5	1.475	-0.231	-0.360
H6	1.454	-0.658	-1.362
C7	0.403	-0.356	0.423
H8	0.413	0.075	1.424
C9	-0.875	-1.060	0.027
H10	-0.738	-1.558	-0.944
H11	-1.095	-1.855	0.756
C12	-2.086	-0.141	-0.055
H13	-3.047	-0.650	-0.115
C14	-2.041	1.189	-0.071
H15	-2.943	1.789	-0.140
H16	-1.098	1.724	-0.024

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0980	1.0949	1.0982	1.5104	2.2163	2.5215	2.7502	3.9371	4.1544	4.5522	4.8801	5.9104	4.8513	5.8519	4.0533
H2	1.0980		1.7782	1.7675	2.1611	2.5761	3.2424	3.5183	4.5661	4.6940	5.3373	5.2990	6.3552	5.0558	5.9660	4.1486
H3	1.0949	1.7782		1.7777	2.1605	3.1107	2.6655	2.4356	4.1763	4.6470	4.6688	5.0004	6.0432	4.8666	5.8240	4.0227
H4	1.0982	1.7675	1.7777		2.1613	2.5835	3.2335	3.5090	4.5571	4.6404	5.0312	5.6931	6.6675	5.8222	6.8534	5.0923
C5	1.5104	2.1611	2.1605	2.1613		1.0899	1.3334	2.0983	2.5210	2.6456	3.2378	3.5754	4.5480	3.8028	4.8625	3.2485
H6	2.2163	2.5761	3.1107	2.5835	1.0899		2.0938	3.0633	2.7409	2.4062	3.5235	3.8092	4.6707	4.1585	5.1780	3.7384
C7	2.5215	3.2424	2.6655	3.2335	1.3334	2.0938		1.0896	1.5112	2.1486	2.1447	2.5436	3.5039	2.9328	4.0133	2.6030
H8	2.7502	3.5183	2.4356	3.5090	2.0983	3.0633	1.0896		2.2127	3.0983	2.5383	2.9118	3.8554	3.0813	4.0790	2.6635
C9	3.9371	4.5661	4.1763	4.5571	2.5210	2.7409	1.5112	2.2127		1.1001	1.1010	1.5231	2.2157	2.5353	3.5241	2.7931
H10	4.1544	4.6940	4.6470	4.6404	2.6456	2.4062	2.1486	3.0983	1.1001		1.7625	2.1489	2.6164	3.1636	4.0878	3.4277
H11	4.5522	5.3373	4.6688	5.0312	3.2378	3.5235	2.1447	2.5383	1.1010	1.7625		2.1398	2.4543	3.2931	4.1824	3.6627
C12	4.8801	5.2990	5.0004	5.6931	3.5754	3.8092	2.5436	2.9118	1.5231	2.1489	2.1398		1.0889	1.3309	2.1128	2.1110
H13	5.9104	6.3552	6.0432	6.6675	4.5480	4.6707	3.5039	3.8554	2.2157	2.6164	2.4543	1.0889		2.0967	2.4407	3.0731
C14	4.8513	5.0558	4.8666	5.8222	3.8028	4.1585	2.9328	3.0813	2.5353	3.1636	3.2931	1.3309	2.0967		1.0851	1.0854
H15	5.8519	5.9660	5.8240	6.8534	4.8625	5.1780	4.0133	4.0790	3.5241	4.0878	4.1824	2.1128	2.4407	1.0851		1.8499
H16	4.0533	4.1486	4.0227	5.0923	3.2485	3.7384	2.6030	2.6635	2.7931	3.4277	3.6627	2.1110	3.0731	1.0854	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.993	C1	C5	C7	124.797
H2	C1	H3	108.360	H2	C1	H4	107.182
H2	C1	C5	110.905	H3	C1	H4	108.308
H3	C1	C5	111.041	H4	C1	C5	110.907
C5	C7	H8	119.656	C5	C7	C9	124.694
H6	C5	C7	119.210	C7	C9	H10	109.736
C7	C9	H11	109.375	C7	C9	C12	113.919
H8	C7	C9	115.650	C9	C12	H13	115.036
C9	C12	C14	125.195	H10	C9	H11	106.401
H10	C9	C12	108.942	H11	C9	C12	108.187
C12	C14	H15	121.633	C12	C14	H16	121.440
H13	C12	C14	119.765	H15	C14	H16	116.925

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.600	-0.371
2	H	0.201	0.121
3	H	0.195	0.115
4	H	0.201	0.116
5	C	-0.163	-0.053
6	H	0.176	0.129
7	C	-0.147	-0.264
8	H	0.179	0.178
9	C	-0.477	-0.126
10	H	0.208	0.087
11	H	0.207	0.089
12	C	-0.149	-0.014
13	H	0.180	0.095
14	C	-0.378	-0.480
15	H	0.179	0.180
16	H	0.189	0.197

	x	y	z	Total
	0.317	-0.226	-0.037	0.391
CHELPG
AIM
ESP	0.326	-0.218	-0.046	0.395

	x	y	z
x	11.253	0.467	-0.878
y	0.467	8.612	0.234
z	-0.878	0.234	6.238

<r²>	232.948
(<r²>)^1/2	15.263

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

using model chemistry: B3LYP/3-21G

States and conformations

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