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	hartrees
Energy at 0K	-233.022042
Energy at 298.15K	-233.031846
Nuclear repulsion energy	213.951455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3024	60.82
2	A'	3332	3017	0.00
3	A'	3293	2981	0.00
4	A'	3289	2978	45.12
5	A'	3268	2959	20.93
6	A'	3264	2955	0.00
7	A'	3162	2863	0.00
8	A'	3161	2863	87.76
9	A'	1899	1719	0.00
10	A'	1827	1654	11.23
11	A'	1610	1458	0.00
12	A'	1608	1456	13.12
13	A'	1586	1436	0.00
14	A'	1550	1403	3.59
15	A'	1534	1389	0.00
16	A'	1486	1346	16.87
17	A'	1406	1273	0.00
18	A'	1368	1238	0.75
19	A'	1256	1137	0.00
20	A'	1169	1058	0.65
21	A'	1067	966	0.00
22	A'	978	886	23.28
23	A'	959	869	0.00
24	A'	674	610	0.00
25	A'	554	502	17.48
26	A'	289	262	0.00
27	A'	199	180	0.32
28	A"	3205	2902	65.31
29	A"	3205	2902	0.00
30	A"	1601	1450	0.00
31	A"	1601	1450	8.75
32	A"	1167	1057	0.00
33	A"	1167	1057	2.74
34	A"	1127	1020	2.37
35	A"	1101	997	0.00
36	A"	893	809	0.00
37	A"	770	697	51.60
38	A"	518	469	0.00
39	A"	349	316	0.02
40	A"	135	123	0.00
41	A"	124	112	0.44
42	A"	55	49	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.879	-2.589	0.000
C2	1.061	-1.526	0.000
H3	-0.963	-1.212	0.000
C4	0.000	-0.734	0.000
H5	0.963	1.212	0.000
C6	0.000	0.734	0.000
H7	-0.879	2.589	0.000
C8	-1.061	1.526	0.000
H9	-2.678	0.078	0.000
H10	-3.012	1.562	0.873
H11	-3.012	1.562	-0.873
C12	-2.514	1.147	0.000
H13	2.677	-0.078	0.000
H14	3.012	-1.562	0.873
H15	3.012	-1.562	-0.873
C16	2.514	-1.147	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0790	2.3000	2.0534	3.8025	3.4372	5.4689	4.5495	4.4451	5.7564	5.7564	5.0471	3.0896	2.5243	2.5243	2.1810
C2	1.0790		2.0482	1.3240	2.7398	2.4961	4.5495	3.7168	4.0676	5.1853	5.1853	4.4639	2.1707	2.1385	2.1385	1.5024
H3	2.3000	2.0482		1.0757	3.0966	2.1711	3.8025	2.7398	2.1452	3.5576	3.5576	2.8233	3.8135	4.0855	4.0855	3.4784
C4	2.0534	1.3240	1.0757		2.1711	1.4671	3.4372	2.4961	2.7977	3.8867	3.8867	3.1399	2.7567	3.2440	3.2440	2.5482
H5	3.8025	2.7398	3.0966	2.1711		1.0757	2.3000	2.0482	3.8135	4.0855	4.0855	3.4784	2.1451	3.5576	3.5576	2.8233
C6	3.4372	2.4961	2.1711	1.4671	1.0757		2.0534	1.3240	2.7567	3.2440	3.2440	2.5482	2.7977	3.8867	3.8867	3.1399
H7	5.4689	4.5495	3.8025	3.4372	2.3000	2.0534		1.0790	3.0896	2.5243	2.5243	2.1810	4.4451	5.7564	5.7564	5.0471
C8	4.5495	3.7168	2.7398	2.4961	2.0482	1.3240	1.0790		2.1707	2.1385	2.1385	1.5024	4.0676	5.1853	5.1853	4.4639
H9	4.4451	4.0676	2.1452	2.7977	3.8135	2.7567	3.0896	2.1707		1.7545	1.7545	1.0817	5.3572	5.9854	5.9854	5.3344
H10	5.7564	5.1853	3.5576	3.8867	4.0855	3.2440	2.5243	2.1385	1.7545		1.7470	1.0877	5.9854	6.7863	7.0076	6.2166
H11	5.7564	5.1853	3.5576	3.8867	4.0855	3.2440	2.5243	2.1385	1.7545	1.7470		1.0877	5.9854	7.0076	6.7863	6.2166
C12	5.0471	4.4639	2.8233	3.1399	3.4784	2.5482	2.1810	1.5024	1.0817	1.0877	1.0877		5.3344	6.2166	6.2166	5.5274
H13	3.0896	2.1707	3.8135	2.7567	2.1451	2.7977	4.4451	4.0676	5.3572	5.9854	5.9854	5.3344		1.7545	1.7545	1.0817
H14	2.5243	2.1385	4.0855	3.2440	3.5576	3.8867	5.7564	5.1853	5.9854	6.7863	7.0076	6.2166	1.7545		1.7470	1.0877
H15	2.5243	2.1385	4.0855	3.2440	3.5576	3.8867	5.7564	5.1853	5.9854	7.0076	6.7863	6.2166	1.7545	1.7470		1.0877
C16	2.1810	1.5024	3.4784	2.5482	2.8233	3.1399	5.0471	4.4639	5.3344	6.2166	6.2166	5.5274	1.0817	1.0877	1.0877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.046	H1	C2	C16	114.329
C2	C4	H3	116.820	C2	C4	C6	126.761
C2	C16	H13	113.281	C2	C16	H14	110.287
C2	C16	H15	110.287	H3	C4	C6	116.419
C4	C2	C16	128.625	C4	C6	H5	116.418
C4	C6	C8	126.761	H5	C6	C8	116.820
C6	C8	H7	117.046	C6	C8	C12	128.625
H7	C8	C12	114.329	C8	C12	H9	113.281
C8	C12	H10	110.287	C8	C12	H11	110.287
H9	C12	H10	107.945	H9	C12	H11	107.945
H10	C12	H11	106.852	H13	C16	H14	107.945
H13	C16	H15	107.945	H14	C16	H15	106.852

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

using model chemistry: HF/6-31G(2df,p)

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	H	0.130
2	C	-0.117
3	H	0.131
4	C	-0.131
5	H	0.131
6	C	-0.131
7	H	0.130
8	C	-0.117
9	H	0.143
10	H	0.143
11	H	0.143
12	C	-0.442
13	H	0.143
14	H	0.143
15	H	0.143
16	C	-0.442

	x	y	z
x	13.603	-4.134	0.000
y	-4.134	11.450	0.000
z	0.000	0.000	5.829

<r²>	246.042
(<r²>)^1/2	15.686

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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