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	hartrees
Energy at 0K	-233.089288
Energy at 298.15K	-233.099101
HF Energy	-233.089288
Nuclear repulsion energy	209.399401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	2971	0.00
2	A_g	3274	2968	0.00
3	A_g	3227	2925	0.00
4	A_g	3151	2856	0.00
5	A_g	1889	1713	0.00
6	A_g	1610	1460	0.00
7	A_g	1541	1397	0.00
8	A_g	1470	1333	0.00
9	A_g	1434	1299	0.00
10	A_g	1274	1155	0.00
11	A_g	1163	1054	0.00
12	A_g	1000	907	0.00
13	A_g	459	416	0.00
14	A_g	358	325	0.00
15	A_u	3191	2892	65.28
16	A_u	1596	1447	11.92
17	A_u	1171	1061	7.01
18	A_u	1123	1018	80.83
19	A_u	852	772	2.19
20	A_u	257	233	1.18
21	A_u	179	162	0.33
22	A_u	108	98	1.77
23	B_g	3191	2892	0.00
24	B_g	1596	1447	0.00
25	B_g	1173	1063	0.00
26	B_g	1074	974	0.00
27	B_g	964	874	0.00
28	B_g	367	333	0.00
29	B_g	211	191	0.00
30	B_u	3288	2980	74.35
31	B_u	3271	2965	22.93
32	B_u	3227	2925	38.97
33	B_u	3150	2856	111.68
34	B_u	1830	1659	3.67
35	B_u	1606	1456	17.87
36	B_u	1535	1391	14.50
37	B_u	1445	1310	3.03
38	B_u	1370	1242	3.52
39	B_u	1169	1060	1.40
40	B_u	994	901	20.32
41	B_u	583	528	0.26
42	B_u	152	138	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	-3.152	0.000
C2	0.321	3.152	0.000
C3	0.324	0.654	0.000
C4	-0.324	-0.654	0.000
C5	-0.324	1.801	0.000
C6	0.324	-1.801	0.000
H7	-1.400	-3.076	0.000
H8	1.400	3.076	0.000
H9	-0.023	-3.725	0.872
H10	-0.023	-3.725	-0.872
H11	0.023	3.725	0.872
H12	0.023	3.725	-0.872
H13	1.400	0.664	0.000
H14	-1.400	-0.664	0.000
H15	-1.401	1.781	0.000
H16	1.401	-1.781	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3361	3.8599	2.4978	4.9531	1.4965	1.0820	6.4611	1.0852	1.0852	6.9406	6.9406	4.1854	2.7120	5.0497	2.2004
C2	6.3361		2.4978	3.8599	1.4965	4.9531	6.4611	1.0820	6.9406	6.9406	1.0852	1.0852	2.7120	4.1854	2.2004	5.0497
C3	3.8599	2.4978		1.4595	1.3176	2.4553	4.1090	2.6504	4.4786	4.4786	3.2068	3.2068	1.0761	2.1696	2.0602	2.6626
C4	2.4978	3.8599	1.4595		2.4553	1.3176	2.6504	4.1090	3.2068	3.2068	4.4786	4.4786	2.1696	1.0761	2.6626	2.0602
C5	4.9531	1.4965	1.3176	2.4553		3.6604	4.9946	2.1441	5.6030	5.6030	2.1405	2.1405	2.0654	2.6895	1.0768	3.9760
C6	1.4965	4.9531	2.4553	1.3176	3.6604		2.1441	4.9946	2.1405	2.1405	5.6030	5.6030	2.6895	2.0654	3.9760	1.0768
H7	1.0820	6.4611	4.1090	2.6504	4.9946	2.1441		6.7592	1.7547	1.7547	7.0029	7.0029	4.6717	2.4123	4.8571	3.0856
H8	6.4611	1.0820	2.6504	4.1090	2.1441	4.9946	6.7592		7.0029	7.0029	1.7547	1.7547	2.4123	4.6717	3.0856	4.8571
H9	1.0852	6.9406	4.4786	3.2068	5.6030	2.1405	1.7547	7.0029		1.7434	7.4507	7.6520	4.6954	3.4684	5.7428	2.5623
H10	1.0852	6.9406	4.4786	3.2068	5.6030	2.1405	1.7547	7.0029	1.7434		7.6520	7.4507	4.6954	3.4684	5.7428	2.5623
H11	6.9406	1.0852	3.2068	4.4786	2.1405	5.6030	7.0029	1.7547	7.4507	7.6520		1.7434	3.4684	4.6954	2.5623	5.7428
H12	6.9406	1.0852	3.2068	4.4786	2.1405	5.6030	7.0029	1.7547	7.6520	7.4507	1.7434		3.4684	4.6954	2.5623	5.7428
H13	4.1854	2.7120	1.0761	2.1696	2.0654	2.6895	4.6717	2.4123	4.6954	4.6954	3.4684	3.4684		3.0984	3.0152	2.4448
H14	2.7120	4.1854	2.1696	1.0761	2.6895	2.0654	2.4123	4.6717	3.4684	3.4684	4.6954	4.6954	3.0984		2.4448	3.0152
H15	5.0497	2.2004	2.0602	2.6626	1.0768	3.9760	4.8571	3.0856	5.7428	5.7428	2.5623	2.5623	3.0152	2.4448		4.5318
H16	2.2004	5.0497	2.6626	2.0602	3.9760	1.0768	3.0856	4.8571	2.5623	2.5623	5.7428	5.7428	2.4448	3.0152	4.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.027	C1	C6	H16	116.595
C2	C5	C3	125.027	C2	C5	H15	116.595
C3	C4	C6	124.208	C3	C4	H14	116.859
C3	C5	H15	118.378	C4	C3	C5	124.208
C4	C3	H13	116.859	C4	C6	H16	118.378
C5	C2	H8	111.506	C5	C2	H11	111.013
C5	C2	H12	111.013	C5	C3	H13	118.933
C6	C1	H7	111.506	C6	C1	H9	111.013
C6	C1	H10	111.013	C6	C4	H14	118.933
H7	C1	H9	108.124	H7	C1	H10	108.124
H8	C2	H11	108.124	H8	C2	H12	108.124
H9	C1	H10	106.882	H11	C2	H12	106.882

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

using model chemistry: HF/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	-0.141
2	C	-0.141
3	C	-0.091
4	C	-0.091
5	C	-0.032
6	C	-0.032
7	H	0.058
8	H	0.058
9	H	0.061
10	H	0.061
11	H	0.061
12	H	0.061
13	H	0.039
14	H	0.039
15	H	0.046
16	H	0.046

	x	y	z
x	9.263	-1.446	0.000
y	-1.446	18.180	0.000
z	0.000	0.000	7.414

<r²>	288.274
(<r²>)^1/2	16.979

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

using model chemistry: HF/Def2TZVPP

States and conformations

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