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	hartrees
Energy at 0K	-39.872949
Energy at 298.15K	-39.882272
Nuclear repulsion energy	112.173039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3026	0.00
2	A_g	3126	3019	0.00
3	A_g	3110	3003	0.00
4	A_g	3025	2922	0.00
5	A_g	1730	1670	0.00
6	A_g	1493	1442	0.00
7	A_g	1415	1366	0.00
8	A_g	1345	1299	0.00
9	A_g	1312	1267	0.00
10	A_g	1192	1151	0.00
11	A_g	1111	1073	0.00
12	A_g	922	890	0.00
13	A_g	426	411	0.00
14	A_g	323	312	0.00
15	A_u	3073	2967	80.78
16	A_u	1479	1428	19.57
17	A_u	1056	1020	119.83
18	A_u	1053	1017	2.98
19	A_u	785	758	10.04
20	A_u	252	244	1.81
21	A_u	165	160	0.12
22	A_u	106	102	2.63
23	B_g	3072	2967	0.00
24	B_g	1479	1429	0.00
25	B_g	1057	1021	0.00
26	B_g	993	959	0.00
27	B_g	879	849	0.00
28	B_g	331	320	0.00
29	B_g	186	180	0.00
30	B_u	3137	3030	124.49
31	B_u	3128	3020	6.36
32	B_u	3110	3004	26.94
33	B_u	3025	2921	115.50
34	B_u	1690	1632	4.99
35	B_u	1488	1437	22.39
36	B_u	1408	1360	10.93
37	B_u	1323	1277	2.75
38	B_u	1246	1204	4.27
39	B_u	1085	1048	1.07
40	B_u	928	896	35.11
41	B_u	529	511	0.11
42	B_u	133	129	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.143	-3.023	0.000
C2	-1.143	3.023	0.000
C3	0.000	0.737	0.000
C4	0.000	-0.737	0.000
C5	-1.133	1.504	0.000
C6	1.133	-1.504	0.000
H7	0.118	-3.428	0.000
H8	-0.118	3.428	0.000
H9	1.672	-3.419	0.888
H10	1.672	-3.419	-0.888
H11	-1.672	3.419	0.888
H12	-1.672	3.419	-0.888
H13	0.981	1.231	0.000
H14	-0.981	-1.231	0.000
H15	-2.109	1.000	0.000
H16	2.109	-1.000	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4643	3.9301	2.5561	5.0676	1.5189	1.1029	6.5736	1.1068	1.1068	7.0868	7.0868	4.2574	2.7796	5.1734	2.2421
C2	6.4643		2.5561	3.9301	1.5189	5.0676	6.5736	1.1029	7.0868	7.0868	1.1068	1.1068	2.7796	4.2574	2.2421	5.1734
C3	3.9301	2.5561		1.4740	1.3685	2.5115	4.1670	2.6940	4.5673	4.5673	3.2833	3.2833	1.0989	2.1993	2.1256	2.7323
C4	2.5561	3.9301	1.4740		2.5115	1.3685	2.6940	4.1670	3.2833	3.2833	4.5673	4.5673	2.1993	1.0989	2.7323	2.1256
C5	5.0676	1.5189	1.3685	2.5115		3.7667	5.0888	2.1756	5.7360	5.7360	2.1787	2.1787	2.1322	2.7397	1.0988	4.0969
C6	1.5189	5.0676	2.5115	1.3685	3.7667		2.1756	5.0888	2.1787	2.1787	5.7360	5.7360	2.7397	2.1322	4.0969	1.0988
H7	1.1029	6.5736	4.1670	2.6940	5.0888	2.1756		6.8608	1.7902	1.7902	7.1334	7.1334	4.7389	2.4568	4.9566	3.1408
H8	6.5736	1.1029	2.6940	4.1670	2.1756	5.0888	6.8608		7.1334	7.1334	1.7902	1.7902	2.4568	4.7389	3.1408	4.9566
H9	1.1068	7.0868	4.5673	3.2833	5.7360	2.1787	1.7902	7.1334		1.7759	7.6128	7.8172	4.7848	3.5523	5.8837	2.6143
H10	1.1068	7.0868	4.5673	3.2833	5.7360	2.1787	1.7902	7.1334	1.7759		7.8172	7.6128	4.7848	3.5523	5.8837	2.6143
H11	7.0868	1.1068	3.2833	4.5673	2.1787	5.7360	7.1334	1.7902	7.6128	7.8172		1.7759	3.5523	4.7848	2.6143	5.8837
H12	7.0868	1.1068	3.2833	4.5673	2.1787	5.7360	7.1334	1.7902	7.8172	7.6128	1.7759		3.5523	4.7848	2.6143	5.8837
H13	4.2574	2.7796	1.0989	2.1993	2.1322	2.7397	4.7389	2.4568	4.7848	4.7848	3.5523	3.5523		3.1490	3.0994	2.4998
H14	2.7796	4.2574	2.1993	1.0989	2.7397	2.1322	2.4568	4.7389	3.5523	3.5523	4.7848	4.7848	3.1490		2.4998	3.0994
H15	5.1734	2.2421	2.1256	2.7323	1.0988	4.0969	4.9566	3.1408	5.8837	5.8837	2.6143	2.6143	3.0994	2.4998		4.6685
H16	2.2421	5.1734	2.7323	2.1256	4.0969	1.0988	3.1408	4.9566	2.6143	2.6143	5.8837	5.8837	2.4998	3.0994	4.6685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.490	C1	C6	H16	116.946
C2	C5	C3	124.490	C2	C5	H15	116.946
C3	C4	C6	124.103	C3	C4	H14	116.726
C3	C5	H15	118.565	C4	C3	C5	124.103
C4	C3	H13	116.726	C4	C6	H16	118.565
C5	C2	H8	111.172	C5	C2	H11	111.180
C5	C2	H12	111.180	C5	C3	H13	119.170
C6	C1	H7	111.172	C6	C1	H9	111.180
C6	C1	H10	111.180	C6	C4	H14	119.170
H7	C1	H9	108.220	H7	C1	H10	108.220
H8	C2	H11	108.220	H8	C2	H12	108.220
H9	C1	H10	106.693	H11	C2	H12	106.693

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

using model chemistry: B3LYP/CEP-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	-0.494
2	C	-0.494
3	C	-0.248
4	C	-0.248
5	C	-0.322
6	C	-0.322
7	H	0.179
8	H	0.179
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.311
14	H	0.311
15	H	0.282
16	H	0.282

	x	y	z
x	11.510	-5.188	0.000
y	-5.188	16.221	0.000
z	0.000	0.000	6.029

<r²>	239.638
(<r²>)^1/2	15.480

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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