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	hartrees
Energy at 0K	-232.929239
Energy at 298.15K	-232.939034
Nuclear repulsion energy	210.803644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3034	78.14
2	A'	3360	3024	36.04
3	A'	3334	3000	28.50
4	A'	3329	2996	14.01
5	A'	3306	2975	18.70
6	A'	3285	2956	27.68
7	A'	3193	2873	59.39
8	A'	3187	2868	78.69
9	A'	1891	1701	3.65
10	A'	1818	1636	2.15
11	A'	1645	1480	10.62
12	A'	1642	1478	19.58
13	A'	1583	1425	9.38
14	A'	1573	1415	2.77
15	A'	1564	1408	4.16
16	A'	1466	1319	1.99
17	A'	1446	1301	0.96
18	A'	1404	1264	1.32
19	A'	1282	1154	0.12
20	A'	1197	1078	0.62
21	A'	1138	1024	1.01
22	A'	1021	919	18.22
23	A'	986	887	7.38
24	A'	649	584	6.21
25	A'	498	448	0.32
26	A'	344	309	1.67
27	A'	163	147	0.50
28	A"	3253	2927	54.08
29	A"	3252	2927	42.78
30	A"	1637	1473	11.36
31	A"	1632	1468	9.60
32	A"	1198	1078	0.61
33	A"	1194	1074	1.66
34	A"	1143	1029	18.96
35	A"	1104	993	37.69
36	A"	961	865	17.63
37	A"	815	733	34.16
38	A"	492	443	5.86
39	A"	221	199	2.23
40	A"	207	186	0.13
41	A"	109	98	0.00
42	A"	102	92	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	2.986	0.000
H2	1.318	2.802	0.000
H3	0.010	3.584	0.874
H4	0.010	3.584	-0.874
C5	1.080	-2.499	0.000
H6	1.793	-1.687	0.000
H7	1.274	-3.114	-0.874
H8	1.274	-3.114	0.874
C9	-0.354	-2.025	0.000
H10	-1.089	-2.812	0.000
C11	-0.805	-0.763	0.000
H12	-1.871	-0.613	0.000
C13	0.000	0.470	0.000
H14	1.071	0.370	0.000
C15	-0.534	1.698	0.000
H16	-1.607	1.800	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0835	1.0862	1.0862	5.5474	4.9213	6.2467	6.2467	5.0471	5.9506	3.8942	4.1775	2.5284	2.7420	1.5078	2.2034
H2	1.0835		1.7567	1.7567	5.3063	4.5142	5.9803	5.9803	5.1082	6.1082	4.1487	4.6723	2.6785	2.4448	2.1556	3.0917
H3	1.0862	1.7567		1.7484	6.2384	5.6332	7.0372	6.8167	5.6888	6.5489	4.5086	4.6822	3.2350	3.4962	2.1495	2.5622
H4	1.0862	1.7567	1.7484		6.2384	5.6332	6.8167	7.0372	5.6888	6.5489	4.5086	4.6822	3.2350	3.4962	2.1495	2.5622
C5	5.5474	5.3063	6.2384	6.2384		1.0810	1.0862	1.0862	1.5103	2.1915	2.5623	3.5022	3.1591	2.8687	4.4960	5.0696
H6	4.9213	4.5142	5.6332	5.6332	1.0810		1.7520	1.7520	2.1740	3.0944	2.7576	3.8188	2.8051	2.1801	4.1074	4.8707
H7	6.2467	5.9803	7.0372	6.8167	1.0862	1.7520		1.7479	2.1451	2.5379	3.2578	4.1125	3.9027	3.5974	5.2137	5.7631
H8	6.2467	5.9803	6.8167	7.0372	1.0862	1.7520	1.7479		2.1451	2.5379	3.2578	4.1125	3.9027	3.5974	5.2137	5.7631
C9	5.0471	5.1082	5.6888	5.6888	1.5103	2.1740	2.1451	2.1451		1.0770	1.3401	2.0724	2.5199	2.7865	3.7269	4.0249
H10	5.9506	6.1082	6.5489	6.5489	2.1915	3.0944	2.5379	2.5379	1.0770		2.0689	2.3339	3.4580	3.8456	4.5437	4.6410
C11	3.8942	4.1487	4.5086	4.5086	2.5623	2.7576	3.2578	3.2578	1.3401	2.0689		1.0770	1.4722	2.1907	2.4753	2.6855
H12	4.1775	4.6723	4.6822	4.6822	3.5022	3.8188	4.1125	4.1125	2.0724	2.3339	1.0770		2.1621	3.1017	2.6699	2.4274
C13	2.5284	2.6785	3.2350	3.2350	3.1591	2.8051	3.9027	3.9027	2.5199	3.4580	1.4722	2.1621		1.0752	1.3387	2.0863
H14	2.7420	2.4448	3.4962	3.4962	2.8687	2.1801	3.5974	3.5974	2.7865	3.8456	2.1907	3.1017	1.0752		2.0825	3.0359
C15	1.5078	2.1556	2.1495	2.1495	4.4960	4.1074	5.2137	5.2137	3.7269	4.5437	2.4753	2.6699	1.3387	2.0825		1.0785
H16	2.2034	3.0917	2.5622	2.5622	5.0696	4.8707	5.7631	5.7631	4.0249	4.6410	2.6855	2.4274	2.0863	3.0359	1.0785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.200	C1	C15	H16	115.857
H2	C1	H3	108.115	H2	C1	H4	108.115
H2	C1	C15	111.527	H3	C1	H4	107.181
H3	C1	C15	110.869	H4	C1	C15	110.869
C5	C9	H10	114.749	C5	C9	C11	127.937
H6	C5	H7	107.880	H6	C5	H8	107.880
H6	C5	C9	113.021	H7	C5	H8	107.147
H7	C5	C9	110.347	H8	C5	C9	110.347
C9	C11	H12	117.636	C9	C11	C13	127.218
H10	C9	C11	117.314	C11	C13	H14	117.791
C11	C13	C15	123.364	H12	C11	C13	115.145
C13	C15	H16	118.942	H14	C13	C15	118.845

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

using model chemistry: HF/LANL2DZ

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	-0.602
2	H	0.177
3	H	0.183
4	H	0.183
5	C	-0.605
6	H	0.179
7	H	0.185
8	H	0.185
9	C	-0.157
10	H	0.179
11	C	-0.137
12	H	0.184
13	C	-0.180
14	H	0.188
15	C	-0.140
16	H	0.179

	x	y	z	Total
	0.224	0.169	0.000	0.281
CHELPG
AIM
ESP

	x	y	z
x	8.101	-1.949	0.000
y	-1.949	16.697	0.000
z	0.000	0.000	5.516

<r²>	262.231
(<r²>)^1/2	16.194

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

using model chemistry: HF/LANL2DZ

States and conformations

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