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	hartrees
Energy at 0K	-231.783844
Energy at 298.15K	-231.792902
Nuclear repulsion energy	208.738698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3114	0.88
2	A'	3479	3104	1.14
3	A'	3449	3078	5.68
4	A'	3442	3072	2.29
5	A'	3431	3062	15.57
6	A'	3421	3053	24.02
7	A'	3297	2942	1.45
8	A'	3292	2938	2.03
9	A'	1844	1645	1.42
10	A'	1816	1620	10.59
11	A'	1677	1497	2.43
12	A'	1676	1496	11.19
13	A'	1575	1406	2.71
14	A'	1569	1400	10.09
15	A'	1536	1370	8.05
16	A'	1417	1265	0.90
17	A'	1392	1242	5.32
18	A'	1350	1205	0.54
19	A'	1247	1113	2.12
20	A'	1173	1047	1.15
21	A'	1113	993	1.78
22	A'	1006	897	14.69
23	A'	984	878	0.91
24	A'	625	558	5.19
25	A'	477	426	0.07
26	A'	326	291	1.17
27	A'	153	137	0.37
28	A"	3437	3067	0.94
29	A"	3437	3067	0.76
30	A"	1670	1491	5.23
31	A"	1669	1490	3.19
32	A"	1149	1025	0.05
33	A"	1147	1024	0.97
34	A"	1099	981	11.37
35	A"	1054	940	5.52
36	A"	872	778	6.26
37	A"	758	677	8.01
38	A"	456	407	2.37
39	A"	205	183	0.64
40	A"	188	167	0.00
41	A"	118	105	0.01
42	A"	97	87	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	2.996	0.000
H2	1.394	2.767	0.000
H3	0.090	3.610	0.889
H4	0.090	3.610	-0.889
C5	1.054	-2.515	0.000
H6	1.764	-1.677	0.000
H7	1.252	-3.139	-0.889
H8	1.252	-3.139	0.889
C9	-0.398	-2.037	0.000
H10	-1.147	-2.843	0.000
C11	-0.836	-0.759	0.000
H12	-1.922	-0.582	0.000
C13	0.000	0.467	0.000
H14	1.091	0.336	0.000
C15	-0.515	1.715	0.000
H16	-1.607	1.851	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1002	1.1042	1.1042	5.5598	4.8914	6.2692	6.2692	5.0837	6.0202	3.9282	4.2210	2.5487	2.7697	1.5281	2.2400
H2	1.1002		1.7892	1.7892	5.2931	4.4594	5.9746	5.9746	5.1278	6.1592	4.1722	4.7128	2.6897	2.4499	2.1798	3.1379
H3	1.1042	1.7892		1.7780	6.2636	5.6162	7.0754	6.8484	5.7372	6.6304	4.5534	4.7336	3.2672	3.5367	2.1789	2.6010
H4	1.1042	1.7892	1.7780		6.2636	5.6162	6.8484	7.0754	5.7372	6.6304	4.5534	4.7336	3.2672	3.5367	2.1789	2.6010
C5	5.5598	5.2931	6.2636	6.2636		1.0987	1.1040	1.1040	1.5288	2.2256	2.5798	3.5483	3.1629	2.8514	4.5111	5.1123
H6	4.8914	4.4594	5.6162	5.6162	1.0987		1.7861	1.7861	2.1923	3.1365	2.7573	3.8450	2.7765	2.1226	4.0859	4.8790
H7	6.2692	5.9746	7.0754	6.8484	1.1040	1.7861		1.7773	2.1747	2.5761	3.2889	4.1718	3.9197	3.5909	5.2414	5.8190
H8	6.2692	5.9746	6.8484	7.0754	1.1040	1.7861	1.7773		2.1747	2.5761	3.2889	4.1718	3.9197	3.5909	5.2414	5.8190
C9	5.0837	5.1278	5.7372	5.7372	1.5288	2.1923	2.1747	2.1747		1.1004	1.3510	2.1067	2.5357	2.8017	3.7535	4.0710
H10	6.0202	6.1592	6.6304	6.6304	2.2256	3.1365	2.5761	2.5761	1.1004		2.1074	2.3902	3.5035	3.8881	4.6015	4.7160
C11	3.9282	4.1722	4.5534	4.5534	2.5798	2.7573	3.2889	3.2889	1.3510	2.1074		1.1000	1.4839	2.2162	2.4943	2.7208
H12	4.2210	4.7128	4.7336	4.7336	3.5483	3.8450	4.1718	4.1718	2.1067	2.3902	1.1000		2.1892	3.1492	2.6932	2.4525
C13	2.5487	2.6897	3.2672	3.2672	3.1629	2.7765	3.9197	3.9197	2.5357	3.5035	1.4839	2.1892		1.0987	1.3494	2.1202
H14	2.7697	2.4499	3.5367	3.5367	2.8514	2.1226	3.5909	3.5909	2.8017	3.8881	2.2162	3.1492	1.0987		2.1160	3.0935
C15	1.5281	2.1798	2.1789	2.1789	4.5111	4.0859	5.2414	5.2414	3.7535	4.6015	2.4943	2.6932	1.3494	2.1160		1.1006
H16	2.2400	3.1379	2.6010	2.6010	5.1123	4.8790	5.8190	5.8190	4.0710	4.7160	2.7208	2.4525	2.1202	3.0935	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.568	C1	C15	H16	115.932
H2	C1	H3	108.518	H2	C1	H4	108.518
H2	C1	C15	111.018	H3	C1	H4	107.246
H3	C1	C15	110.711	H4	C1	C15	110.711
C5	C9	H10	114.683	C5	C9	C11	127.118
H6	C5	H7	108.370	H6	C5	H8	108.370
H6	C5	C9	112.061	H7	C5	H8	107.211
H7	C5	C9	110.338	H8	C5	C9	110.338
C9	C11	H12	118.165	C9	C11	C13	126.816
H10	C9	C11	118.199	C11	C13	H14	117.438
C11	C13	C15	123.303	H12	C11	C13	115.019
C13	C15	H16	119.500	H14	C13	C15	119.259

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

using model chemistry: B3LYP/STO-3G

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	-0.224
2	H	0.079
3	H	0.081
4	H	0.081
5	C	-0.225
6	H	0.079
7	H	0.081
8	H	0.081
9	C	-0.072
10	H	0.071
11	C	-0.088
12	H	0.072
13	C	-0.088
14	H	0.071
15	C	-0.069
16	H	0.070

	x	y	z	Total
	0.203	0.105	0.000	0.228
CHELPG
AIM
ESP

	x	y	z
x	4.947	-0.957	0.000
y	-0.957	11.245	0.000
z	0.000	0.000	2.346

<r²>	263.079
(<r²>)^1/2	16.220

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

using model chemistry: B3LYP/STO-3G

States and conformations

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