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	hartrees
Energy at 0K	-234.644560
Energy at 298.15K	-234.654043
Nuclear repulsion energy	210.751184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3039	74.59
2	A'	3156	3032	3.86
3	A'	3140	3017	14.86
4	A'	3136	3014	15.15
5	A'	3129	3006	2.37
6	A'	3113	2991	9.35
7	A'	3028	2910	33.85
8	A'	3023	2904	46.95
9	A'	1738	1670	2.70
10	A'	1696	1630	5.24
11	A'	1507	1448	7.33
12	A'	1502	1443	11.92
13	A'	1452	1395	5.27
14	A'	1426	1370	4.00
15	A'	1420	1365	4.20
16	A'	1342	1289	1.30
17	A'	1317	1266	2.42
18	A'	1282	1232	0.87
19	A'	1186	1139	0.42
20	A'	1107	1064	0.22
21	A'	1057	1015	0.46
22	A'	940	903	25.50
23	A'	929	892	8.00
24	A'	602	579	5.56
25	A'	466	448	0.21
26	A'	319	307	1.89
27	A'	151	145	0.54
28	A"	3072	2951	25.92
29	A"	3069	2949	24.72
30	A"	1494	1436	5.99
31	A"	1492	1433	4.47
32	A"	1066	1025	0.01
33	A"	1061	1019	1.12
34	A"	1032	991	13.51
35	A"	984	945	11.22
36	A"	849	816	10.00
37	A"	731	703	12.14
38	A"	444	426	3.83
39	A"	217	208	0.04
40	A"	202	194	0.70
41	A"	134	128	0.02
42	A"	111	106	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	2.971	0.000
H2	1.366	2.768	0.000
H3	0.063	3.589	0.879
H4	0.063	3.589	-0.879
C5	1.042	-2.505	0.000
H6	1.773	-1.693	0.000
H7	1.239	-3.133	-0.879
H8	1.239	-3.133	0.879
C9	-0.378	-2.019	0.000
H10	-1.134	-2.804	0.000
C11	-0.811	-0.745	0.000
H12	-1.889	-0.580	0.000
C13	0.000	0.463	0.000
H14	1.083	0.349	0.000
C15	-0.511	1.706	0.000
H16	-1.596	1.822	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0942	1.0979	1.0979	5.5278	4.8942	6.2396	6.2396	5.0353	5.9484	3.8765	4.1667	2.5251	2.7392	1.4986	2.2098
H2	1.0942		1.7734	1.7734	5.2827	4.4793	5.9668	5.9668	5.0948	6.1067	4.1329	4.6689	2.6790	2.4348	2.1569	3.1097
H3	1.0979	1.7734		1.7578	6.2342	5.6208	7.0463	6.8235	5.6934	6.5625	4.5074	4.6855	3.2473	3.5081	2.1557	2.5780
H4	1.0979	1.7734	1.7578		6.2342	5.6208	6.8235	7.0463	5.6934	6.5625	4.5074	4.6855	3.2473	3.5081	2.1557	2.5780
C5	5.5278	5.2827	6.2342	6.2342		1.0921	1.0977	1.0977	1.5011	2.1966	2.5562	3.5071	3.1459	2.8548	4.4883	5.0680
H6	4.8942	4.4793	5.6208	5.6208	1.0921		1.7689	1.7689	2.1753	3.1116	2.7525	3.8272	2.7913	2.1557	4.0950	4.8688
H7	6.2396	5.9668	7.0463	6.8235	1.0977	1.7689		1.7575	2.1513	2.5521	3.2679	4.1326	3.9036	3.5946	5.2199	5.7760
H8	6.2396	5.9668	6.8235	7.0463	1.0977	1.7689	1.7575		2.1513	2.5521	3.2679	4.1326	3.9036	3.5946	5.2199	5.7760
C9	5.0353	5.0948	5.6934	5.6934	1.5011	2.1753	2.1513	2.1513		1.0894	1.3459	2.0870	2.5110	2.7832	3.7274	4.0297
H10	5.9484	6.1067	6.5625	6.5625	2.1966	3.1116	2.5521	2.5521	1.0894		2.0838	2.3489	3.4581	3.8547	4.5523	4.6487
C11	3.8765	4.1329	4.5074	4.5074	2.5562	2.7525	3.2679	3.2679	1.3459	2.0838		1.0901	1.4554	2.1882	2.4691	2.6842
H12	4.1667	4.6689	4.6855	4.6855	3.5071	3.8272	4.1326	4.1326	2.0870	2.3489	1.0901		2.1576	3.1141	2.6683	2.4191
C13	2.5251	2.6790	3.2473	3.2473	3.1459	2.7913	3.9036	3.9036	2.5110	3.4581	1.4554	2.1576		1.0893	1.3437	2.0963
H14	2.7392	2.4348	3.5081	3.5081	2.8548	2.1557	3.5946	3.5946	2.7832	3.8547	2.1882	3.1141	1.0893		2.0935	3.0577
C15	1.4986	2.1569	2.1557	2.1557	4.4883	4.0950	5.2199	5.2199	3.7274	4.5523	2.4691	2.6683	1.3437	2.0935		1.0912
H16	2.2098	3.1097	2.5780	2.5780	5.0680	4.8688	5.7760	5.7760	4.0297	4.6487	2.6842	2.4191	2.0963	3.0577	1.0912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.261	C1	C15	H16	116.260
H2	C1	H3	107.996	H2	C1	H4	107.996
H2	C1	C15	111.639	H3	C1	H4	106.355
H3	C1	C15	111.312	H4	C1	C15	111.312
C5	C9	H10	115.053	C5	C9	C11	127.667
H6	C5	H7	107.754	H6	C5	H8	107.754
H6	C5	C9	113.091	H7	C5	H8	106.358
H7	C5	C9	110.794	H8	C5	C9	110.794
C9	C11	H12	117.518	C9	C11	C13	127.328
H10	C9	C11	117.280	C11	C13	H14	117.895
C11	C13	C15	123.743	H12	C11	C13	115.154
C13	C15	H16	118.479	H14	C13	C15	118.363

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

using model chemistry: B3LYP/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	-0.354
2	H	0.109
3	H	0.117
4	H	0.117
5	C	-0.351
6	H	0.110
7	H	0.117
8	H	0.117
9	C	-0.086
10	H	0.081
11	C	-0.068
12	H	0.072
13	C	-0.050
14	H	0.068
15	C	-0.076
16	H	0.078

	x	y	z	Total
	0.234	0.132	0.000	0.269
CHELPG
AIM
ESP

	x	y	z
x	8.869	-1.259	0.000
y	-1.259	17.579	0.000
z	0.000	0.000	5.417

<r²>	260.951
(<r²>)^1/2	16.154

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

using model chemistry: B3LYP/6-31G**

States and conformations

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