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	hartrees
Energy at 0K	-234.484343
Energy at 298.15K	-234.493821
HF Energy	-234.156312
Nuclear repulsion energy	208.658587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3021	0.00
2	A_g	3141	3013	0.00
3	A_g	3121	2994	0.00
4	A_g	3036	2913	0.00
5	A_g	1726	1656	0.00
6	A_g	1507	1446	0.00
7	A_g	1426	1368	0.00
8	A_g	1364	1309	0.00
9	A_g	1331	1277	0.00
10	A_g	1203	1155	0.00
11	A_g	1119	1074	0.00
12	A_g	940	902	0.00
13	A_g	436	418	0.00
14	A_g	335	321	0.00
15	A_u	3084	2959	40.36
16	A_u	1492	1431	12.10
17	A_u	1071	1027	0.56
18	A_u	1035	993	68.03
19	A_u	775	744	3.66
20	A_u	250	240	1.06
21	A_u	167	160	0.13
22	A_u	105	101	1.77
23	B_g	3084	2958	0.00
24	B_g	1492	1431	0.00
25	B_g	1073	1029	0.00
26	B_g	976	936	0.00
27	B_g	868	833	0.00
28	B_g	342	328	0.00
29	B_g	195	187	0.00
30	B_u	3154	3026	84.67
31	B_u	3143	3015	4.45
32	B_u	3121	2994	19.35
33	B_u	3036	2913	80.51
34	B_u	1688	1619	5.91
35	B_u	1502	1441	21.06
36	B_u	1421	1364	7.31
37	B_u	1340	1286	2.67
38	B_u	1273	1221	2.86
39	B_u	1100	1056	0.67
40	B_u	945	907	29.22
41	B_u	545	523	0.05
42	B_u	140	134	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	-3.160	0.000
C2	0.324	3.160	0.000
C3	0.324	0.649	0.000
C4	-0.324	-0.649	0.000
C5	-0.328	1.817	0.000
C6	0.328	-1.817	0.000
H7	-1.409	-3.075	0.000
H8	1.409	3.075	0.000
H9	-0.028	-3.742	0.876
H10	-0.028	-3.742	-0.876
H11	0.028	3.742	0.876
H12	0.028	3.742	-0.876
H13	1.409	0.652	0.000
H14	-1.409	-0.652	0.000
H15	-1.414	1.803	0.000
H16	1.414	-1.803	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3534	3.8635	2.5114	4.9769	1.4933	1.0889	6.4718	1.0919	1.0919	6.9663	6.9663	4.1879	2.7329	5.0818	2.2045
C2	6.3534		2.5114	3.8635	1.4933	4.9769	6.4718	1.0889	6.9663	6.9663	1.0919	1.0919	2.7329	4.1879	2.2045	5.0818
C3	3.8635	2.5114		1.4499	1.3377	2.4655	4.1074	2.6584	4.4909	4.4909	3.2283	3.2283	1.0859	2.1671	2.0861	2.6835
C4	2.5114	3.8635	1.4499		2.4655	1.3377	2.6584	4.1074	3.2283	3.2283	4.4909	4.4909	2.1671	1.0859	2.6835	2.0861
C5	4.9769	1.4933	1.3377	2.4655		3.6923	5.0100	2.1455	5.6352	5.6352	2.1448	2.1448	2.0920	2.6953	1.0855	4.0174
C6	1.4933	4.9769	2.4655	1.3377	3.6923		2.1455	5.0100	2.1448	2.1448	5.6352	5.6352	2.6953	2.0920	4.0174	1.0855
H7	1.0889	6.4718	4.1074	2.6584	5.0100	2.1455		6.7656	1.7658	1.7658	7.0219	7.0219	4.6733	2.4231	4.8786	3.0964
H8	6.4718	1.0889	2.6584	4.1074	2.1455	5.0100	6.7656		7.0219	7.0219	1.7658	1.7658	2.4231	4.6733	3.0964	4.8786
H9	1.0919	6.9663	4.4909	3.2283	5.6352	2.1448	1.7658	7.0219		1.7510	7.4840	7.6862	4.7056	3.4958	5.7824	2.5699
H10	1.0919	6.9663	4.4909	3.2283	5.6352	2.1448	1.7658	7.0219	1.7510		7.6862	7.4840	4.7056	3.4958	5.7824	2.5699
H11	6.9663	1.0919	3.2283	4.4909	2.1448	5.6352	7.0219	1.7658	7.4840	7.6862		1.7510	3.4958	4.7056	2.5699	5.7824
H12	6.9663	1.0919	3.2283	4.4909	2.1448	5.6352	7.0219	1.7658	7.6862	7.4840	1.7510		3.4958	4.7056	2.5699	5.7824
H13	4.1879	2.7329	1.0859	2.1671	2.0920	2.6953	4.6733	2.4231	4.7056	4.7056	3.4958	3.4958		3.1062	3.0490	2.4555
H14	2.7329	4.1879	2.1671	1.0859	2.6953	2.0920	2.4231	4.6733	3.4958	3.4958	4.7056	4.7056	3.1062		2.4555	3.0490
H15	5.0818	2.2045	2.0861	2.6835	1.0855	4.0174	4.8786	3.0964	5.7824	5.7824	2.5699	2.5699	3.0490	2.4555		4.5829
H16	2.2045	5.0818	2.6835	2.0861	4.0174	1.0855	3.0964	4.8786	2.5699	2.5699	5.7824	5.7824	2.4555	3.0490	4.5829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.939	C1	C6	H16	116.600
C2	C5	C3	124.939	C2	C5	H15	116.600
C3	C4	C6	124.318	C3	C4	H14	116.698
C3	C5	H15	118.461	C4	C3	C5	124.318
C4	C3	H13	116.698	C4	C6	H16	118.461
C5	C2	H8	111.421	C5	C2	H11	111.174
C5	C2	H12	111.174	C5	C3	H13	118.984
C6	C1	H7	111.421	C6	C1	H9	111.174
C6	C1	H10	111.174	C6	C4	H14	118.984
H7	C1	H9	108.133	H7	C1	H10	108.133
H8	C2	H11	108.133	H8	C2	H12	108.133
H9	C1	H10	106.611	H11	C2	H12	106.611

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.275
2	C	-0.275
3	C	-0.110
4	C	-0.110
5	C	-0.139
6	C	-0.139
7	H	0.095
8	H	0.095
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.115
14	H	0.115
15	H	0.118
16	H	0.118

	x	y	z
x	9.519	-0.910	0.000
y	-0.910	19.032	0.000
z	0.000	0.000	6.995

<r²>	289.547
(<r²>)^1/2	17.016

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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