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	hartrees
Energy at 0K	-234.323408
Energy at 298.15K	-234.332879
HF Energy	-234.067770
Nuclear repulsion energy	210.886783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3034	72.87
2	A'	3189	3027	1.61
3	A'	3174	3013	18.10
4	A'	3170	3009	15.90
5	A'	3163	3003	0.75
6	A'	3150	2990	8.53
7	A'	3069	2913	30.86
8	A'	3063	2907	41.19
9	A'	1750	1661	2.18
10	A'	1702	1615	4.07
11	A'	1544	1465	7.30
12	A'	1540	1462	10.74
13	A'	1478	1403	5.66
14	A'	1460	1386	4.38
15	A'	1452	1378	4.10
16	A'	1362	1293	1.22
17	A'	1339	1271	2.17
18	A'	1301	1235	0.73
19	A'	1204	1143	0.54
20	A'	1126	1069	0.26
21	A'	1074	1019	0.51
22	A'	956	907	21.83
23	A'	943	895	5.77
24	A'	605	575	5.39
25	A'	469	445	0.20
26	A'	324	308	1.63
27	A'	153	145	0.52
28	A"	3118	2960	25.17
29	A"	3116	2958	23.43
30	A"	1532	1454	6.26
31	A"	1529	1451	4.76
32	A"	1087	1032	0.00
33	A"	1084	1029	1.22
34	A"	1030	978	17.55
35	A"	983	933	10.76
36	A"	844	801	10.32
37	A"	733	695	13.62
38	A"	441	418	3.87
39	A"	213	202	0.01
40	A"	201	191	0.86
41	A"	125	119	0.01
42	A"	106	101	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	2.859	0.000
H2	1.321	2.590	0.000
H3	0.055	3.463	0.881
H4	0.055	3.463	-0.881
C5	1.044	-2.408	0.000
H6	1.725	-1.563	0.000
H7	1.249	-3.003	-0.882
H8	1.249	-3.003	0.882
C9	-0.345	-1.971	0.000
H10	-1.057	-2.716	0.000
C11	-0.786	-0.690	0.000
H12	-1.801	-0.563	0.000
C13	0.000	0.426	0.000
H14	1.013	0.361	0.000
C15	-0.547	1.654	0.000
H16	-1.574	1.749	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0926	1.0884	1.0884	5.3246	4.6574	6.0095	6.0095	4.8678	5.7286	3.7005	3.9956	2.4465	2.6088	1.4507	2.1456
H2	1.0926		1.7724	1.7724	5.0053	4.1720	5.6622	5.6622	4.8553	5.8140	3.8982	4.4368	2.5345	2.2501	2.0885	3.0145
H3	1.0884	1.7724		1.7621	6.0190	5.3691	6.8080	6.5758	5.5199	6.3401	4.3286	4.5204	3.1627	3.3648	2.1003	2.5242
H4	1.0884	1.7724	1.7621		6.0190	5.3691	6.5758	6.8080	5.5199	6.3401	4.3286	4.5204	3.1627	3.3648	2.1003	2.5242
C5	5.3246	5.0053	6.0190	6.0190		1.0856	1.0835	1.0835	1.4558	2.1234	2.5098	3.3910	3.0205	2.7688	4.3626	4.9122
H6	4.6574	4.1720	5.3691	5.3691	1.0856		1.7546	1.7546	2.1097	3.0116	2.6583	3.6652	2.6329	2.0508	3.9383	4.6741
H7	6.0095	5.6622	6.8080	6.5758	1.0835	1.7546		1.7637	2.0937	2.4859	3.2045	4.0046	3.7549	3.4853	5.0689	5.5968
H8	6.0095	5.6622	6.5758	6.8080	1.0835	1.7546	1.7637		2.0937	2.4859	3.2045	4.0046	3.7549	3.4853	5.0689	5.5968
C9	4.8678	4.8553	5.5199	5.5199	1.4558	2.1097	2.0937	2.0937		1.0306	1.3546	2.0258	2.4221	2.6983	3.6310	3.9173
H10	5.7286	5.8140	6.3401	6.3401	2.1234	3.0116	2.4859	2.4859	1.0306		2.0436	2.2778	3.3153	3.7082	4.3998	4.4941
C11	3.7005	3.8982	4.3286	4.3286	2.5098	2.6583	3.2045	3.2045	1.3546	2.0436		1.0231	1.3656	2.0837	2.3567	2.5628
H12	3.9956	4.4368	4.5204	4.5204	3.3910	3.6652	4.0046	4.0046	2.0258	2.2778	1.0231		2.0551	2.9621	2.5476	2.3225
C13	2.4465	2.5345	3.1627	3.1627	3.0205	2.6329	3.7549	3.7549	2.4221	3.3153	1.3656	2.0551		1.0153	1.3442	2.0556
H14	2.6088	2.2501	3.3648	3.3648	2.7688	2.0508	3.4853	3.4853	2.6983	3.7082	2.0837	2.9621	1.0153		2.0266	2.9360
C15	1.4507	2.0885	2.1003	2.1003	4.3626	3.9383	5.0689	5.0689	3.6310	4.3998	2.3567	2.5476	1.3442	2.0266		1.0316
H16	2.1456	3.0145	2.5242	2.5242	4.9122	4.6741	5.5968	5.5968	3.9173	4.4941	2.5628	2.3225	2.0556	2.9360	1.0316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	122.126	C1	C15	H16	118.638
H2	C1	H3	108.721	H2	C1	H4	108.721
H2	C1	C15	109.607	H3	C1	H4	108.099
H3	C1	C15	110.816	H4	C1	C15	110.816
C5	C9	H10	116.254	C5	C9	C11	126.475
H6	C5	H7	107.979	H6	C5	H8	107.979
H6	C5	C9	111.393	H7	C5	H8	108.965
H7	C5	C9	110.222	H8	C5	C9	110.222
C9	C11	H12	116.154	C9	C11	C13	125.849
H10	C9	C11	117.271	C11	C13	H14	121.430
C11	C13	C15	120.853	H12	C11	C13	117.997
C13	C15	H16	119.235	H14	C13	C15	117.717

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

using model chemistry: B2PLYP/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	-0.502
2	H	0.161
3	H	0.163
4	H	0.163
5	C	-0.501
6	H	0.163
7	H	0.164
8	H	0.164
9	C	-0.146
10	H	0.146
11	C	-0.142
12	H	0.144
13	C	-0.134
14	H	0.144
15	C	-0.135
16	H	0.146

	x	y	z
x	8.620	-1.216	0.000
y	-1.216	16.671	0.000
z	0.000	0.000	5.266

<r²>	260.508
(<r²>)^1/2	16.140

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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