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	hartrees
Energy at 0K	-233.025168
Energy at 298.15K	-233.034999
Nuclear repulsion energy	211.983507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3009	39.50
2	A'	3308	2996	33.15
3	A'	3286	2976	17.56
4	A'	3281	2971	14.92
5	A'	3262	2954	9.42
6	A'	3240	2933	18.33
7	A'	3161	2862	41.12
8	A'	3156	2857	55.87
9	A'	1903	1723	2.57
10	A'	1838	1664	4.16
11	A'	1612	1459	6.70
12	A'	1608	1456	8.45
13	A'	1561	1413	4.64
14	A'	1537	1391	8.70
15	A'	1529	1384	5.96
16	A'	1444	1308	1.65
17	A'	1416	1283	3.24
18	A'	1371	1242	1.16
19	A'	1259	1140	0.01
20	A'	1172	1061	0.44
21	A'	1113	1007	0.74
22	A'	996	902	15.44
23	A'	972	880	6.76
24	A'	636	576	5.85
25	A'	493	446	0.39
26	A'	340	308	1.87
27	A'	161	146	0.71
28	A"	3205	2902	37.27
29	A"	3203	2901	30.67
30	A"	1601	1449	4.76
31	A"	1597	1446	3.90
32	A"	1171	1060	1.98
33	A"	1166	1056	1.75
34	A"	1132	1025	14.53
35	A"	1094	990	13.94
36	A"	939	850	7.94
37	A"	797	722	15.28
38	A"	486	440	3.01
39	A"	225	204	0.00
40	A"	221	200	0.89
41	A"	133	120	0.18
42	A"	104	94	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.226	2.969	0.000
H2	1.297	2.795	0.000
H3	-0.021	3.568	0.874
H4	-0.021	3.568	-0.874
C5	1.086	-2.482	0.000
H6	1.803	-1.671	0.000
H7	1.279	-3.100	-0.874
H8	1.279	-3.100	0.874
C9	-0.340	-2.008	0.000
H10	-1.075	-2.797	0.000
C11	-0.789	-0.763	0.000
H12	-1.858	-0.619	0.000
C13	0.000	0.472	0.000
H14	1.073	0.384	0.000
C15	-0.539	1.679	0.000
H16	-1.616	1.768	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0847	1.0878	1.0878	5.5182	4.9008	6.2215	6.2215	5.0088	5.9112	3.8680	4.1492	2.5068	2.7202	1.5002	2.1985
H2	1.0847		1.7598	1.7598	5.2815	4.4953	5.9600	5.9600	5.0743	6.0749	4.1251	4.6487	2.6605	2.4217	2.1490	3.0882
H3	1.0878	1.7598		1.7478	6.2118	5.6158	7.0147	6.7935	5.6525	6.5106	4.4847	4.6546	3.2164	3.4780	2.1449	2.5582
H4	1.0878	1.7598	1.7478		6.2118	5.6158	6.7935	7.0147	5.6525	6.5106	4.4847	4.6546	3.2164	3.4780	2.1449	2.5582
C5	5.5182	5.2815	6.2118	6.2118		1.0821	1.0877	1.0877	1.5025	2.1838	2.5435	3.4840	3.1474	2.8659	4.4666	5.0360
H6	4.9008	4.4953	5.6158	5.6158	1.0821		1.7546	1.7546	2.1689	3.0902	2.7465	3.8093	2.8009	2.1810	4.0875	4.8493
H7	6.2215	5.9600	7.0147	6.7935	1.0877	1.7546		1.7472	2.1399	2.5296	3.2410	4.0946	3.8940	3.5980	5.1873	5.7312
H8	6.2215	5.9600	6.7935	7.0147	1.0877	1.7546	1.7472		2.1399	2.5296	3.2410	4.0946	3.8940	3.5980	5.1873	5.7312
C9	5.0088	5.0743	5.6525	5.6525	1.5025	2.1689	2.1399	2.1399		1.0788	1.3230	2.0578	2.5033	2.7781	3.6918	3.9857
H10	5.9112	6.0749	6.5106	6.5106	2.1838	3.0902	2.5296	2.5296	1.0788		2.0539	2.3150	3.4419	3.8388	4.5079	4.5975
C11	3.8680	4.1251	4.4847	4.4847	2.5435	2.7465	3.2410	3.2410	1.3230	2.0539		1.0786	1.4663	2.1876	2.4548	2.6631
H12	4.1492	4.6487	4.6546	4.6546	3.4840	3.8093	4.0946	4.0946	2.0578	2.3150	1.0786		2.1549	3.0982	2.6491	2.3993
C13	2.5068	2.6605	3.2164	3.2164	3.1474	2.8009	3.8940	3.8940	2.5033	3.4419	1.4663	2.1549		1.0768	1.3214	2.0711
H14	2.7202	2.4217	3.4780	3.4780	2.8659	2.1810	3.5980	3.5980	2.7781	3.8388	2.1876	3.0982	1.0768		2.0679	3.0242
C15	1.5002	2.1490	2.1449	2.1449	4.4666	4.0875	5.1873	5.1873	3.6918	4.5079	2.4548	2.6491	1.3214	2.0679		1.0801
H16	2.1985	3.0882	2.5582	2.5582	5.0360	4.8493	5.7312	5.7312	3.9857	4.5975	2.6631	2.3993	2.0711	3.0242	1.0801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.240	C1	C15	H16	115.914
H2	C1	H3	108.198	H2	C1	H4	108.198
H2	C1	C15	111.467	H3	C1	H4	106.906
H3	C1	C15	110.949	H4	C1	C15	110.949
C5	C9	H10	114.562	C5	C9	C11	128.251
H6	C5	H7	107.929	H6	C5	H8	107.929
H6	C5	C9	113.101	H7	C5	H8	106.869
H7	C5	C9	110.387	H8	C5	C9	110.387
C9	C11	H12	117.562	C9	C11	C13	127.574
H10	C9	C11	117.186	C11	C13	H14	117.866
C11	C13	C15	123.345	H12	C11	C13	114.864
C13	C15	H16	118.846	H14	C13	C15	118.789

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

using model chemistry: HF/6-31G(2df,p)

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	-0.434
2	H	0.140
3	H	0.141
4	H	0.141
5	C	-0.441
6	H	0.141
7	H	0.142
8	H	0.142
9	C	-0.129
10	H	0.130
11	C	-0.111
12	H	0.128
13	C	-0.127
14	H	0.129
15	C	-0.121
16	H	0.129

	x	y	z
x	8.694	-1.634	0.000
y	-1.634	16.568	0.000
z	0.000	0.000	5.842

<r²>	259.057
(<r²>)^1/2	16.095

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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