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	hartrees
Energy at 0K	-234.305303
Energy at 298.15K	-234.314626
Nuclear repulsion energy	209.974493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3055	56.61
2	A'	3085	3043	23.48
3	A'	3078	3036	7.04
4	A'	3074	3032	19.11
5	A'	3067	3025	0.66
6	A'	3057	3015	3.55
7	A'	2967	2926	30.90
8	A'	2961	2920	43.93
9	A'	1682	1659	3.08
10	A'	1645	1623	6.40
11	A'	1456	1436	8.68
12	A'	1450	1430	15.30
13	A'	1403	1384	5.11
14	A'	1372	1354	2.96
15	A'	1366	1347	3.99
16	A'	1296	1278	1.42
17	A'	1269	1252	1.92
18	A'	1240	1223	1.15
19	A'	1157	1141	0.54
20	A'	1088	1073	0.06
21	A'	1029	1015	0.33
22	A'	916	904	37.29
23	A'	912	900	5.23
24	A'	586	578	5.90
25	A'	455	449	0.15
26	A'	310	306	2.08
27	A'	146	144	0.51
28	A"	3017	2976	19.65
29	A"	3014	2973	19.57
30	A"	1442	1422	7.55
31	A"	1440	1420	4.57
32	A"	1021	1007	0.27
33	A"	1017	1003	1.07
34	A"	989	976	14.95
35	A"	938	925	10.70
36	A"	814	803	11.46
37	A"	704	694	12.02
38	A"	428	422	4.50
39	A"	215	212	0.06
40	A"	195	192	0.70
41	A"	135	133	0.02
42	A"	111	110	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	2.976	0.000
H2	1.385	2.764	0.000
H3	0.079	3.601	0.884
H4	0.079	3.601	-0.884
C5	1.034	-2.514	0.000
H6	1.771	-1.696	0.000
H7	1.235	-3.147	-0.884
H8	1.235	-3.147	0.884
C9	-0.385	-2.027	0.000
H10	-1.150	-2.814	0.000
C11	-0.817	-0.741	0.000
H12	-1.902	-0.570	0.000
C13	0.000	0.460	0.000
H14	1.092	0.342	0.000
C15	-0.507	1.717	0.000
H16	-1.600	1.837	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1018	1.1057	1.1057	5.5381	4.8971	6.2559	6.2559	5.0506	5.9701	3.8824	4.1766	2.5340	2.7493	1.4979	2.2184
H2	1.1018		1.7855	1.7855	5.2896	4.4772	5.9787	5.9787	5.1082	6.1276	4.1396	4.6825	2.6883	2.4401	2.1628	3.1256
H3	1.1057	1.7855		1.7673	6.2520	5.6311	7.0709	6.8465	5.7166	6.5919	4.5211	4.7021	3.2640	3.5257	2.1626	2.5907
H4	1.1057	1.7855	1.7673		6.2520	5.6311	6.8465	7.0709	5.7166	6.5919	4.5211	4.7021	3.2640	3.5257	2.1626	2.5907
C5	5.5381	5.2896	6.2520	6.2520		1.1000	1.1054	1.1054	1.5004	2.2049	2.5632	3.5210	3.1487	2.8562	4.5022	5.0859
H6	4.8971	4.4772	5.6311	5.6311	1.1000		1.7810	1.7810	2.1809	3.1272	2.7583	3.8412	2.7904	2.1484	4.1030	4.8829
H7	6.2559	5.9787	7.0709	6.8465	1.1054	1.7810		1.7674	2.1582	2.5647	3.2830	4.1541	3.9137	3.6018	5.2409	5.8011
H8	6.2559	5.9787	6.8465	7.0709	1.1054	1.7810	1.7674		2.1582	2.5647	3.2830	4.1541	3.9137	3.6018	5.2409	5.8011
C9	5.0506	5.1082	5.7166	5.7166	1.5004	2.1809	2.1582	2.1582		1.0974	1.3569	2.1031	2.5173	2.7918	3.7459	4.0507
H10	5.9701	6.1276	6.5919	6.5919	2.2049	3.1272	2.5647	2.5647	1.0974		2.0999	2.3665	3.4707	3.8712	4.5763	4.6730
C11	3.8824	4.1396	4.5211	4.5211	2.5632	2.7583	3.2830	3.2830	1.3569	2.0999		1.0983	1.4528	2.1944	2.4770	2.6942
H12	4.1766	4.6825	4.7021	4.7021	3.5210	3.8412	4.1541	4.1541	2.1031	2.3665	1.0983		2.1633	3.1295	2.6790	2.4264
C13	2.5340	2.6883	3.2640	3.2640	3.1487	2.7904	3.9137	3.9137	2.5173	3.4707	1.4528	2.1633		1.0980	1.3546	2.1105
H14	2.7493	2.4401	3.5257	3.5257	2.8562	2.1484	3.6018	3.6018	2.7918	3.8712	2.1944	3.1295	1.0980		2.1083	3.0787
C15	1.4979	2.1628	2.1626	2.1626	4.5022	4.1030	5.2409	5.2409	3.7459	4.5763	2.4770	2.6790	1.3546	2.1083		1.0994
H16	2.2184	3.1256	2.5907	2.5907	5.0859	4.8829	5.8011	5.8011	4.0507	4.6730	2.6942	2.4264	2.1105	3.0787	1.0994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.252	C1	C15	H16	116.486
H2	C1	H3	107.966	H2	C1	H4	107.966
H2	C1	C15	111.692	H3	C1	H4	106.103
H3	C1	C15	111.431	H4	C1	C15	111.431
C5	C9	H10	115.271	C5	C9	C11	127.470
H6	C5	H7	107.714	H6	C5	H8	107.714
H6	C5	C9	113.100	H7	C5	H8	106.149
H7	C5	C9	110.923	H8	C5	C9	110.923
C9	C11	H12	117.488	C9	C11	C13	127.224
H10	C9	C11	117.259	C11	C13	H14	118.026
C11	C13	C15	123.808	H12	C11	C13	115.288
C13	C15	H16	118.262	H14	C13	C15	118.166

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

using model chemistry: PBEPBE/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
1	C	-0.408
2	H	0.126
3	H	0.135
4	H	0.135
5	C	-0.403
6	H	0.127
7	H	0.135
8	H	0.135
9	C	-0.100
10	H	0.095
11	C	-0.081
12	H	0.084
13	C	-0.060
14	H	0.079
15	C	-0.089
16	H	0.091

	x	y	z	Total
	0.272	0.142	0.000	0.306
CHELPG
AIM
ESP

	x	y	z
x	9.148	-1.146	0.000
y	-1.146	18.388	0.000
z	0.000	0.000	5.517

<r²>	262.229
(<r²>)^1/2	16.193

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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