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	hartrees
Energy at 0K	-39.819177
Energy at 298.15K	-39.828636
Nuclear repulsion energy	113.519758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3065	110.13
2	A'	3157	3057	15.17
3	A'	3137	3038	39.47
4	A'	3135	3036	26.73
5	A'	3117	3018	0.55
6	A'	3111	3013	13.35
7	A'	3021	2926	52.38
8	A'	3015	2920	71.40
9	A'	1716	1662	3.59
10	A'	1668	1615	2.93
11	A'	1506	1458	12.18
12	A'	1502	1455	20.17
13	A'	1441	1396	9.25
14	A'	1432	1387	1.61
15	A'	1426	1381	4.42
16	A'	1345	1302	1.35
17	A'	1320	1278	1.70
18	A'	1278	1238	1.09
19	A'	1188	1150	0.59
20	A'	1111	1076	0.72
21	A'	1058	1024	0.64
22	A'	941	911	29.44
23	A'	926	897	9.34
24	A'	595	576	6.91
25	A'	460	445	0.20
26	A'	318	308	1.97
27	A'	151	147	0.57
28	A"	3078	2981	61.96
29	A"	3076	2979	45.93
30	A"	1499	1451	14.47
31	A"	1493	1446	11.64
32	A"	1080	1046	0.09
33	A"	1067	1033	4.79
34	A"	1058	1025	52.17
35	A"	1018	986	18.45
36	A"	886	858	30.60
37	A"	757	733	34.92
38	A"	440	426	7.48
39	A"	210	203	0.03
40	A"	199	193	1.86
41	A"	126	122	0.29
42	A"	106	102	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	2.990	0.000
H2	1.490	2.716	0.000
H3	0.227	3.621	0.888
H4	0.227	3.621	-0.888
C5	0.922	-2.584	0.000
H6	1.677	-1.784	0.000
H7	1.100	-3.221	-0.888
H8	1.100	-3.221	0.888
C9	-0.507	-2.047	0.000
H10	-1.299	-2.807	0.000
C11	-0.892	-0.724	0.000
H12	-1.967	-0.501	0.000
C13	0.000	0.456	0.000
H14	1.083	0.287	0.000
C15	-0.465	1.751	0.000
H16	-1.551	1.919	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1032	1.1073	1.1073	5.5964	4.9363	6.3102	6.3102	5.1212	6.0463	3.9392	4.2295	2.5683	2.7825	1.5236	2.2442
H2	1.1032		1.7898	1.7898	5.3311	4.5044	6.0159	6.0159	5.1648	6.1874	4.1847	4.7227	2.7072	2.4633	2.1809	3.1441
H3	1.1073	1.7898		1.7769	6.3074	5.6668	7.1227	6.8975	5.7840	6.6663	4.5745	4.7538	3.2954	3.5553	2.1838	2.6171
H4	1.1073	1.7898	1.7769		6.3074	5.6668	6.8975	7.1227	5.7840	6.6663	4.5745	4.7538	3.2954	3.5553	2.1838	2.6171
C5	5.5964	5.3311	6.3074	6.3074		1.1007	1.1073	1.1073	1.5265	2.2315	2.5980	3.5616	3.1771	2.8758	4.5513	5.1379
H6	4.9363	4.5044	5.6668	5.6668	1.1007		1.7851	1.7851	2.2001	3.1470	2.7795	3.8637	2.7987	2.1548	4.1334	4.9132
H7	6.3102	6.0159	7.1227	6.8975	1.1073	1.7851		1.7769	2.1793	2.5910	3.3149	4.1942	3.9393	3.6185	5.2869	5.8512
H8	6.3102	6.0159	6.8975	7.1227	1.1073	1.7851	1.7769		2.1793	2.5910	3.3149	4.1942	3.9393	3.6185	5.2869	5.8512
C9	5.1212	5.1648	5.7840	5.7840	1.5265	2.2001	2.1793	2.1793		1.0976	1.3774	2.1262	2.5537	2.8237	3.7974	4.1012
H10	6.0463	6.1874	6.6663	6.6663	2.2315	3.1470	2.5910	2.5910	1.0976		2.1220	2.4007	3.5120	3.9042	4.6329	4.7328
C11	3.9392	4.1847	4.5745	4.5745	2.5980	2.7795	3.3149	3.3149	1.3774	2.1220		1.0980	1.4795	2.2186	2.5112	2.7244
H12	4.2295	4.7227	4.7538	4.7538	3.5616	3.8637	4.1942	4.1942	2.1262	2.4007	1.0980		2.1876	3.1500	2.7065	2.4558
C13	2.5683	2.7072	3.2954	3.2954	3.1771	2.7987	3.9393	3.9393	2.5537	3.5120	1.4795	2.1876		1.0959	1.3754	2.1324
H14	2.7825	2.4633	3.5553	3.5553	2.8758	2.1548	3.6185	3.6185	2.8237	3.9042	2.2186	3.1500	1.0959		2.1304	3.0988
C15	1.5236	2.1809	2.1838	2.1838	4.5513	4.1334	5.2869	5.2869	3.7974	4.6329	2.5112	2.7065	1.3754	2.1304		1.0991
H16	2.2442	3.1441	2.6171	2.6171	5.1379	4.9132	5.8512	5.8512	4.1012	4.7328	2.7244	2.4558	2.1324	3.0988	1.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.647	C1	C15	H16	116.746
H2	C1	H3	108.127	H2	C1	H4	108.127
H2	C1	C15	111.239	H3	C1	H4	106.713
H3	C1	C15	111.224	H4	C1	C15	111.224
C5	C9	H10	115.545	C5	C9	C11	126.855
H6	C5	H7	107.904	H6	C5	H8	107.904
H6	C5	C9	112.740	H7	C5	H8	106.721
H7	C5	C9	110.666	H8	C5	C9	110.666
C9	C11	H12	117.958	C9	C11	C13	126.689
H10	C9	C11	117.600	C11	C13	H14	118.197
C11	C13	C15	123.148	H12	C11	C13	115.354
C13	C15	H16	118.607	H14	C13	C15	118.655

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3LYP/CEP-31G

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	-0.493
2	H	0.171
3	H	0.143
4	H	0.143
5	C	-0.422
6	H	0.170
7	H	0.143
8	H	0.143
9	C	-0.396
10	H	0.232
11	C	-0.187
12	H	0.259
13	C	-0.159
14	H	0.298
15	C	-0.304
16	H	0.259

	x	y	z	Total
	0.243	0.137	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	8.384	-0.975	0.000
y	-0.975	18.357	0.000
z	0.000	0.000	5.693

<r²>	215.870
(<r²>)^1/2	14.693

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)