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	hartrees
Energy at 0K	-232.908871
Energy at 298.15K	-232.918737
Nuclear repulsion energy	211.713093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3019	60.77
2	A'	3333	3009	28.32
3	A'	3310	2989	24.35
4	A'	3304	2983	6.64
5	A'	3282	2964	10.90
6	A'	3258	2942	18.99
7	A'	3179	2870	44.72
8	A'	3174	2866	61.59
9	A'	1913	1727	1.92
10	A'	1844	1665	3.38
11	A'	1652	1492	9.70
12	A'	1650	1490	11.70
13	A'	1595	1440	7.87
14	A'	1586	1432	3.30
15	A'	1582	1429	4.62
16	A'	1484	1340	1.57
17	A'	1462	1320	1.49
18	A'	1417	1280	0.81
19	A'	1292	1167	0.35
20	A'	1206	1089	0.97
21	A'	1144	1033	1.41
22	A'	1030	930	15.89
23	A'	992	896	6.53
24	A'	661	597	6.04
25	A'	507	457	0.30
26	A'	351	317	1.74
27	A'	166	150	0.53
28	A"	3225	2911	63.92
29	A"	3224	2911	9.32
30	A"	1644	1484	9.48
31	A"	1639	1480	7.70
32	A"	1211	1094	0.25
33	A"	1206	1089	0.96
34	A"	1158	1045	16.32
35	A"	1116	1007	36.44
36	A"	974	879	14.67
37	A"	820	740	28.86
38	A"	494	446	4.99
39	A"	221	200	1.49
40	A"	210	189	0.12
41	A"	113	102	0.06
42	A"	101	91	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	2.968	0.000
H2	1.331	2.778	0.000
H3	0.032	3.571	0.873
H4	0.032	3.571	-0.873
C5	1.060	-2.492	0.000
H6	1.780	-1.685	0.000
H7	1.256	-3.109	-0.873
H8	1.256	-3.109	0.873
C9	-0.363	-2.012	0.000
H10	-1.101	-2.796	0.000
C11	-0.803	-0.755	0.000
H12	-1.869	-0.600	0.000
C13	0.000	0.469	0.000
H14	1.071	0.365	0.000
C15	-0.523	1.691	0.000
H16	-1.596	1.800	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0835	1.0863	1.0863	5.5177	4.8941	6.2186	6.2186	5.0196	5.9237	3.8735	4.1569	2.5135	2.7256	1.5001	2.1962
H2	1.0835		1.7547	1.7547	5.2770	4.4860	5.9516	5.9516	5.0809	6.0817	4.1280	4.6529	2.6656	2.4276	2.1490	3.0858
H3	1.0863	1.7547		1.7458	6.2116	5.6082	7.0120	6.7912	5.6651	6.5262	4.4923	4.6662	3.2235	3.4822	2.1459	2.5588
H4	1.0863	1.7547	1.7458		6.2116	5.6082	6.7912	7.0120	5.6651	6.5262	4.4923	4.6662	3.2235	3.4822	2.1459	2.5588
C5	5.5177	5.2770	6.2116	6.2116		1.0809	1.0863	1.0863	1.5021	2.1828	2.5472	3.4875	3.1446	2.8564	4.4728	5.0478
H6	4.8941	4.4860	5.6082	5.6082	1.0809		1.7500	1.7500	2.1678	3.0878	2.7454	3.8072	2.7941	2.1691	4.0872	4.8526
H7	6.2186	5.9516	7.0120	6.7912	1.0863	1.7500		1.7454	2.1410	2.5324	3.2462	4.1012	3.8902	3.5859	5.1927	5.7439
H8	6.2186	5.9516	6.7912	7.0120	1.0863	1.7500	1.7454		2.1410	2.5324	3.2462	4.1012	3.8902	3.5859	5.1927	5.7439
C9	5.0196	5.0809	5.6651	5.6651	1.5021	2.1678	2.1410	2.1410		1.0767	1.3315	2.0647	2.5071	2.7755	3.7068	4.0070
H10	5.9237	6.0817	6.5262	6.5262	2.1828	3.0878	2.5324	2.5324	1.0767		2.0623	2.3269	3.4454	3.8348	4.5244	4.6232
C11	3.8735	4.1280	4.4923	4.4923	2.5472	2.7454	3.2462	3.2462	1.3315	2.0623		1.0773	1.4640	2.1829	2.4626	2.6760
H12	4.1569	4.6529	4.6662	4.6662	3.4875	3.8072	4.1012	4.1012	2.0647	2.3269	1.0773		2.1529	3.0938	2.6571	2.4156
C13	2.5135	2.6656	3.2235	3.2235	3.1446	2.7941	3.8902	3.8902	2.5071	3.4454	1.4640	2.1529		1.0756	1.3299	2.0788
H14	2.7256	2.4276	3.4822	3.4822	2.8564	2.1691	3.5859	3.5859	2.7755	3.8348	2.1829	3.0938	1.0756		2.0736	3.0286
C15	1.5001	2.1490	2.1459	2.1459	4.4728	4.0872	5.1927	5.1927	3.7068	4.5244	2.4626	2.6571	1.3299	2.0736		1.0784
H16	2.1962	3.0858	2.5588	2.5588	5.0478	4.8526	5.7439	5.7439	4.0070	4.6232	2.6760	2.4156	2.0788	3.0286	1.0784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.183	C1	C15	H16	115.841
H2	C1	H3	107.941	H2	C1	H4	107.941
H2	C1	C15	111.556	H3	C1	H4	106.948
H3	C1	C15	111.130	H4	C1	C15	111.130
C5	C9	H10	114.641	C5	C9	C11	127.928
H6	C5	H7	107.700	H6	C5	H8	107.700
H6	C5	C9	113.112	H7	C5	H8	106.906
H7	C5	C9	110.584	H8	C5	C9	110.584
C9	C11	H12	117.615	C9	C11	C13	127.423
H10	C9	C11	117.430	C11	C13	H14	117.726
C11	C13	C15	123.562	H12	C11	C13	114.962
C13	C15	H16	118.976	H14	C13	C15	118.712

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.497	-0.043
2	H	0.163	0.026
3	H	0.165	0.033
4	H	0.165	0.033
5	C	-0.492	0.239
6	H	0.162	-0.046
7	H	0.166	-0.035
8	H	0.166	-0.035
9	C	-0.178	-0.231
10	H	0.165	0.109
11	C	-0.175	-0.138
12	H	0.173	0.105
13	C	-0.158	-0.146
14	H	0.176	0.163
15	C	-0.171	-0.169
16	H	0.168	0.135

	x	y	z
x	8.270	-1.807	0.000
y	-1.807	16.588	0.000
z	0.000	0.000	5.000

<r²>	259.889
(<r²>)^1/2	16.121

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

using model chemistry: HF/6-31G

States and conformations

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