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	hartrees
Energy at 0K	-233.053788
Energy at 298.15K	-233.063600
Nuclear repulsion energy	211.835193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3010	47.36
2	A'	3301	2999	28.90
3	A'	3278	2978	16.09
4	A'	3273	2973	21.28
5	A'	3254	2956	10.74
6	A'	3231	2936	20.79
7	A'	3158	2869	44.60
8	A'	3153	2864	59.15
9	A'	1894	1721	3.41
10	A'	1827	1659	3.85
11	A'	1611	1464	8.24
12	A'	1607	1460	12.55
13	A'	1562	1419	4.77
14	A'	1535	1395	6.93
15	A'	1527	1387	4.77
16	A'	1444	1312	1.75
17	A'	1417	1287	2.64
18	A'	1371	1245	1.04
19	A'	1261	1145	0.02
20	A'	1174	1067	0.39
21	A'	1115	1013	0.71
22	A'	998	906	15.18
23	A'	972	883	8.31
24	A'	637	579	5.76
25	A'	493	448	0.40
26	A'	340	309	2.00
27	A'	162	147	0.66
28	A"	3198	2905	44.83
29	A"	3197	2904	32.13
30	A"	1601	1454	7.11
31	A"	1596	1450	5.92
32	A"	1169	1062	2.13
33	A"	1164	1058	2.61
34	A"	1125	1022	20.47
35	A"	1085	985	24.23
36	A"	935	849	9.98
37	A"	794	721	23.06
38	A"	484	439	3.95
39	A"	220	200	0.90
40	A"	217	197	0.53
41	A"	124	112	0.19
42	A"	103	93	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	2.970	0.000
H2	1.301	2.795	0.000
H3	-0.016	3.568	0.875
H4	-0.016	3.568	-0.875
C5	1.085	-2.482	0.000
H6	1.801	-1.670	0.000
H7	1.278	-3.099	-0.874
H8	1.278	-3.099	0.874
C9	-0.342	-2.010	0.000
H10	-1.079	-2.798	0.000
C11	-0.793	-0.764	0.000
H12	-1.863	-0.620	0.000
C13	0.000	0.471	0.000
H14	1.074	0.382	0.000
C15	-0.538	1.681	0.000
H16	-1.615	1.771	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0846	1.0875	1.0875	5.5186	4.8990	6.2208	6.2208	5.0130	5.9155	3.8716	4.1562	2.5094	2.7224	1.5009	2.2005
H2	1.0846		1.7599	1.7599	5.2811	4.4931	5.9586	5.9586	5.0781	6.0786	4.1290	4.6554	2.6630	2.4240	2.1500	3.0901
H3	1.0875	1.7599		1.7492	6.2107	5.6127	7.0127	6.7912	5.6551	6.5131	4.4863	4.6596	3.2173	3.4789	2.1439	2.5585
H4	1.0875	1.7599	1.7492		6.2107	5.6127	6.7912	7.0127	5.6551	6.5131	4.4863	4.6596	3.2173	3.4789	2.1439	2.5585
C5	5.5186	5.2811	6.2107	6.2107		1.0821	1.0875	1.0875	1.5032	2.1869	2.5458	3.4863	3.1463	2.8634	4.4680	5.0378
H6	4.8990	4.4931	5.6127	5.6127	1.0821		1.7548	1.7548	2.1698	3.0928	2.7482	3.8110	2.7984	2.1771	4.0868	4.8489
H7	6.2208	5.9586	7.0127	6.7912	1.0875	1.7548		1.7485	2.1390	2.5316	3.2419	4.0954	3.8919	3.5947	5.1876	5.7319
H8	6.2208	5.9586	6.7912	7.0127	1.0875	1.7548	1.7485		2.1390	2.5316	3.2419	4.0954	3.8919	3.5947	5.1876	5.7319
C9	5.0130	5.0781	5.6551	5.6551	1.5032	2.1698	2.1390	2.1390		1.0790	1.3256	2.0598	2.5049	2.7792	3.6962	3.9898
H10	5.9155	6.0786	6.5131	6.5131	2.1869	3.0928	2.5316	2.5316	1.0790		2.0549	2.3149	3.4432	3.8400	4.5120	4.6013
C11	3.8716	4.1290	4.4863	4.4863	2.5458	2.7482	3.2419	3.2419	1.3256	2.0549		1.0788	1.4678	2.1901	2.4578	2.6647
H12	4.1562	4.6554	4.6596	4.6596	3.4863	3.8110	4.0954	4.0954	2.0598	2.3149	1.0788		2.1589	3.1024	2.6554	2.4046
C13	2.5094	2.6630	3.2173	3.2173	3.1463	2.7984	3.8919	3.8919	2.5049	3.4432	1.4678	2.1589		1.0773	1.3238	2.0729
H14	2.7224	2.4240	3.4789	3.4789	2.8634	2.1771	3.5947	3.5947	2.7792	3.8400	2.1901	3.1024	1.0773		2.0701	3.0262
C15	1.5009	2.1500	2.1439	2.1439	4.4680	4.0868	5.1876	5.1876	3.6962	4.5120	2.4578	2.6554	1.3238	2.0701		1.0805
H16	2.2005	3.0901	2.5585	2.5585	5.0378	4.8489	5.7319	5.7319	3.9898	4.6013	2.6647	2.4046	2.0729	3.0262	1.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.227	C1	C15	H16	116.000
H2	C1	H3	108.231	H2	C1	H4	108.231
H2	C1	C15	111.499	H3	C1	H4	107.069
H3	C1	C15	110.825	H4	C1	C15	110.825
C5	C9	H10	114.757	C5	C9	C11	128.192
H6	C5	H7	107.961	H6	C5	H8	107.961
H6	C5	C9	113.122	H7	C5	H8	107.013
H7	C5	C9	110.278	H8	C5	C9	110.278
C9	C11	H12	117.528	C9	C11	C13	127.387
H10	C9	C11	117.051	C11	C13	H14	117.931
C11	C13	C15	123.314	H12	C11	C13	115.085
C13	C15	H16	118.773	H14	C13	C15	118.755

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

using model chemistry: HF/6-311G**

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	-0.198
2	H	0.090
3	H	0.099
4	H	0.099
5	C	-0.206
6	H	0.090
7	H	0.100
8	H	0.100
9	C	-0.159
10	H	0.095
11	C	-0.102
12	H	0.089
13	C	-0.121
14	H	0.093
15	C	-0.158
16	H	0.090

	x	y	z	Total
	0.206	0.165	0.000	0.264
CHELPG
AIM
ESP

	x	y	z
x	8.904	-1.793	0.000
y	-1.793	17.097	0.000
z	0.000	0.000	6.131

<r²>	259.557
(<r²>)^1/2	16.111

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

using model chemistry: HF/6-311G**

States and conformations

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