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	hartrees
Energy at 0K	-234.383247
Energy at 298.15K	-234.392586
HF Energy	-234.383247
Nuclear repulsion energy	210.682139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3044	49.69
2	A'	3069	3032	18.07
3	A'	3059	3022	5.38
4	A'	3055	3018	17.22
5	A'	3048	3011	1.45
6	A'	3034	2998	4.91
7	A'	2954	2918	29.64
8	A'	2948	2912	39.51
9	A'	1662	1642	4.34
10	A'	1628	1609	5.76
11	A'	1440	1423	10.30
12	A'	1433	1416	22.68
13	A'	1394	1377	4.73
14	A'	1358	1341	3.50
15	A'	1354	1338	3.46
16	A'	1290	1275	1.36
17	A'	1264	1249	1.78
18	A'	1233	1218	0.80
19	A'	1151	1137	0.12
20	A'	1080	1067	0.02
21	A'	1023	1011	0.52
22	A'	909	898	41.66
23	A'	907	896	3.81
24	A'	586	579	5.03
25	A'	455	450	0.23
26	A'	309	306	2.28
27	A'	146	144	0.50
28	A"	2996	2959	15.10
29	A"	2993	2956	15.04
30	A"	1426	1409	7.04
31	A"	1423	1406	5.83
32	A"	1020	1008	0.00
33	A"	1014	1002	2.46
34	A"	986	975	19.04
35	A"	939	927	14.13
36	A"	821	811	11.44
37	A"	703	695	16.33
38	A"	433	428	3.78
39	A"	215	212	0.00
40	A"	195	193	0.99
41	A"	135	133	0.00
42	A"	111	110	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	2.968	0.000
H2	1.377	2.753	0.000
H3	0.074	3.588	0.882
H4	0.074	3.588	-0.882
C5	1.037	-2.503	0.000
H6	1.767	-1.685	0.000
H7	1.235	-3.132	-0.882
H8	1.235	-3.132	0.882
C9	-0.382	-2.021	0.000
H10	-1.143	-2.807	0.000
C11	-0.815	-0.741	0.000
H12	-1.896	-0.572	0.000
C13	0.000	0.460	0.000
H14	1.088	0.344	0.000
C15	-0.509	1.709	0.000
H16	-1.598	1.827	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0985	1.1017	1.1017	5.5194	4.8778	6.2335	6.2335	5.0348	5.9523	3.8726	4.1655	2.5257	2.7395	1.4962	2.2146
H2	1.0985		1.7814	1.7814	5.2668	4.4549	5.9528	5.9528	5.0880	6.1050	4.1251	4.6662	2.6754	2.4268	2.1560	3.1164
H3	1.1017	1.7814		1.7640	6.2287	5.6073	7.0438	6.8194	5.6959	6.5693	4.5064	4.6864	3.2509	3.5114	2.1560	2.5836
H4	1.1017	1.7814	1.7640		6.2287	5.6073	6.8194	7.0438	5.6959	6.5693	4.5064	4.6864	3.2509	3.5114	2.1560	2.5836
C5	5.5194	5.2668	6.2287	6.2287		1.0964	1.1015	1.1015	1.4982	2.2004	2.5554	3.5113	3.1384	2.8468	4.4859	5.0680
H6	4.8778	4.4549	5.6073	5.6073	1.0964		1.7766	1.7766	2.1749	3.1185	2.7484	3.8282	2.7784	2.1389	4.0856	4.8633
H7	6.2335	5.9528	7.0438	6.8194	1.1015	1.7766		1.7638	2.1508	2.5562	3.2701	4.1393	3.8991	3.5890	5.2202	5.7786
H8	6.2335	5.9528	6.8194	7.0438	1.1015	1.7766	1.7638		2.1508	2.5562	3.2701	4.1393	3.8991	3.5890	5.2202	5.7786
C9	5.0348	5.0880	5.6959	5.6959	1.4982	2.1749	2.1508	2.1508		1.0941	1.3509	2.0958	2.5098	2.7843	3.7318	4.0352
H10	5.9523	6.1050	6.5693	6.5693	2.2004	3.1185	2.5562	2.5562	1.0941		2.0920	2.3591	3.4611	3.8607	4.5604	4.6564
C11	3.8726	4.1251	4.5064	4.5064	2.5554	2.7484	3.2701	3.2701	1.3509	2.0920		1.0946	1.4512	2.1902	2.4690	2.6848
H12	4.1655	4.6662	4.6864	4.6864	3.5113	3.8282	4.1393	4.1393	2.0958	2.3591	1.0946		2.1587	3.1214	2.6696	2.4171
C13	2.5257	2.6754	3.2509	3.2509	3.1384	2.7784	3.8991	3.8991	2.5098	3.4611	1.4512	2.1587		1.0941	1.3486	2.1030
H14	2.7395	2.4268	3.5114	3.5114	2.8468	2.1389	3.5890	3.5890	2.7843	3.8607	2.1902	3.1214	1.0941		2.1005	3.0682
C15	1.4962	2.1560	2.1560	2.1560	4.4859	4.0856	5.2202	5.2202	3.7318	4.5604	2.4690	2.6696	1.3486	2.1005		1.0958
H16	2.2146	3.1164	2.5836	2.5836	5.0680	4.8633	5.7786	5.7786	4.0352	4.6564	2.6848	2.4171	2.1030	3.0682	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.123	C1	C15	H16	116.538
H2	C1	H3	108.126	H2	C1	H4	108.126
H2	C1	C15	111.471	H3	C1	H4	106.370
H3	C1	C15	111.268	H4	C1	C15	111.268
C5	C9	H10	115.287	C5	C9	C11	127.435
H6	C5	H7	107.861	H6	C5	H8	107.861
H6	C5	C9	112.998	H7	C5	H8	106.384
H7	C5	C9	110.728	H8	C5	C9	110.728
C9	C11	H12	117.579	C9	C11	C13	127.165
H10	C9	C11	117.278	C11	C13	H14	118.069
C11	C13	C15	123.689	H12	C11	C13	115.256
C13	C15	H16	118.339	H14	C13	C15	118.243

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.206
2	H	0.074
3	H	0.087
4	H	0.087
5	C	-0.213
6	H	0.071
7	H	0.088
8	H	0.088
9	C	-0.104
10	H	0.087
11	C	-0.097
12	H	0.072
13	C	-0.072
14	H	0.050
15	C	-0.076
16	H	0.063

	x	y	z
x	10.426	-1.104	0.000
y	-1.104	19.985	0.000
z	0.000	0.000	7.756

<r²>	261.146
(<r²>)^1/2	16.160

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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