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	hartrees
Energy at 0K	-234.714881
Energy at 298.15K	-234.724379
HF Energy	-234.714881
Nuclear repulsion energy	211.312625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3042	65.28
2	A'	3144	3035	2.52
3	A'	3127	3019	7.59
4	A'	3123	3015	16.78
5	A'	3112	3005	4.87
6	A'	3094	2987	10.78
7	A'	3018	2914	32.41
8	A'	3013	2909	42.55
9	A'	1718	1658	4.23
10	A'	1678	1620	4.05
11	A'	1497	1445	10.24
12	A'	1492	1440	18.50
13	A'	1447	1397	5.49
14	A'	1420	1370	3.12
15	A'	1416	1367	3.32
16	A'	1342	1296	1.24
17	A'	1319	1274	1.91
18	A'	1282	1238	0.76
19	A'	1181	1141	0.09
20	A'	1102	1064	0.19
21	A'	1054	1017	0.30
22	A'	938	906	23.80
23	A'	922	890	12.51
24	A'	606	585	4.97
25	A'	468	452	0.27
26	A'	321	309	2.04
27	A'	152	146	0.50
28	A"	3054	2949	21.20
29	A"	3052	2947	20.34
30	A"	1486	1434	8.37
31	A"	1482	1431	6.87
32	A"	1069	1032	0.24
33	A"	1062	1025	2.60
34	A"	1026	991	20.00
35	A"	981	947	18.77
36	A"	854	824	11.67
37	A"	730	704	19.60
38	A"	448	432	4.20
39	A"	213	206	0.00
40	A"	201	194	1.25
41	A"	128	123	0.02
42	A"	106	102	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	2.857	0.000
H2	1.334	2.584	0.000
H3	0.072	3.463	0.881
H4	0.072	3.463	-0.881
C5	1.031	-2.413	0.000
H6	1.718	-1.572	0.000
H7	1.233	-3.009	-0.881
H8	1.233	-3.009	0.881
C9	-0.354	-1.968	0.000
H10	-1.071	-2.709	0.000
C11	-0.789	-0.687	0.000
H12	-1.803	-0.556	0.000
C13	0.000	0.426	0.000
H14	1.013	0.355	0.000
C15	-0.537	1.657	0.000
H16	-1.564	1.757	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0919	1.0880	1.0880	5.3236	4.6580	6.0087	6.0087	4.8660	5.7262	3.7004	3.9966	2.4462	2.6081	1.4500	2.1439
H2	1.0919		1.7714	1.7714	5.0065	4.1746	5.6636	5.6636	4.8554	5.8135	3.8995	4.4388	2.5370	2.2524	2.0884	3.0134
H3	1.0880	1.7714		1.7611	6.0179	5.3697	6.8070	6.5751	5.5180	6.3375	4.3284	4.5212	3.1621	3.3641	2.0994	2.5222
H4	1.0880	1.7714	1.7611		6.0179	5.3697	6.5751	6.8070	5.5180	6.3375	4.3284	4.5212	3.1621	3.3641	2.0994	2.5222
C5	5.3236	5.0065	6.0179	6.0179		1.0853	1.0831	1.0831	1.4549	2.1222	2.5079	3.3882	3.0206	2.7679	4.3614	4.9112
H6	4.6580	4.1746	5.3697	5.3697	1.0853		1.7539	1.7539	2.1093	3.0108	2.6581	3.6645	2.6354	2.0523	3.9386	4.6747
H7	6.0087	5.6636	6.8070	6.5751	1.0831	1.7539		1.7626	2.0928	2.4846	3.2026	4.0016	3.7551	3.4847	5.0678	5.5960
H8	6.0087	5.6636	6.5751	6.8070	1.0831	1.7539	1.7626		2.0928	2.4846	3.2026	4.0016	3.7551	3.4847	5.0678	5.5960
C9	4.8660	4.8554	5.5180	5.5180	1.4549	2.1093	2.0928	2.0928		1.0303	1.3528	2.0231	2.4205	2.6954	3.6295	3.9164
H10	5.7262	5.8135	6.3375	6.3375	2.1222	3.0108	2.4846	2.4846	1.0303		2.0412	2.2738	3.3127	3.7049	4.3978	4.4927
C11	3.7004	3.8995	4.3284	4.3284	2.5079	2.6581	3.2026	3.2026	1.3528	2.0412		1.0229	1.3643	2.0811	2.3572	2.5638
H12	3.9966	4.4388	4.5212	4.5212	3.3882	3.6645	4.0016	4.0016	2.0231	2.2738	1.0229		2.0534	2.9597	2.5493	2.3253
C13	2.4462	2.5370	3.1621	3.1621	3.0206	2.6354	3.7551	3.7551	2.4205	3.3127	1.3643	2.0534		1.0154	1.3426	2.0533
H14	2.6081	2.2524	3.3641	3.3641	2.7679	2.0523	3.4847	3.4847	2.6954	3.7049	2.0811	2.9597	1.0154		2.0243	2.9334
C15	1.4500	2.0884	2.0994	2.0994	4.3614	3.9386	5.0678	5.0678	3.6295	4.3978	2.3572	2.5493	1.3426	2.0243		1.0314
H16	2.1439	3.0134	2.5222	2.5222	4.9112	4.6747	5.5960	5.5960	3.9164	4.4927	2.5638	2.3253	2.0533	2.9334	1.0314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	122.273	C1	C15	H16	118.568
H2	C1	H3	108.699	H2	C1	H4	108.699
H2	C1	C15	109.687	H3	C1	H4	108.053
H3	C1	C15	110.820	H4	C1	C15	110.820
C5	C9	H10	116.243	C5	C9	C11	126.534
H6	C5	H7	107.961	H6	C5	H8	107.961
H6	C5	C9	111.447	H7	C5	H8	108.913
H7	C5	C9	110.238	H8	C5	C9	110.238
C9	C11	H12	116.081	C9	C11	C13	125.957
H10	C9	C11	117.222	C11	C13	H14	121.281
C11	C13	C15	121.098	H12	C11	C13	117.962
C13	C15	H16	119.159	H14	C13	C15	117.621

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

using model chemistry: B3LYP/TZVP

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	-0.389
2	H	0.123
3	H	0.125
4	H	0.125
5	C	-0.370
6	H	0.122
7	H	0.125
8	H	0.125
9	C	-0.109
10	H	0.116
11	C	-0.123
12	H	0.102
13	C	-0.114
14	H	0.111
15	C	-0.082
16	H	0.114

	x	y	z	Total
	0.263	0.171	0.000	0.313
CHELPG
AIM
ESP

	x	y	z
x	9.709	-1.329	0.000
y	-1.329	18.872	0.000
z	0.000	0.000	7.324

<r²>	260.303
(<r²>)^1/2	16.134

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

using model chemistry: B3LYP/TZVP

States and conformations

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