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	hartrees
Energy at 0K	-234.651682
Energy at 298.15K	-234.661099
Nuclear repulsion energy	212.554058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3066	62.29
2	A'	3172	3058	0.00
3	A'	3149	3037	0.00
4	A'	3147	3035	31.99
5	A'	3129	3017	12.49
6	A'	3125	3013	0.00
7	A'	3025	2917	0.02
8	A'	3025	2917	74.80
9	A'	1715	1654	0.00
10	A'	1667	1607	15.98
11	A'	1496	1443	0.00
12	A'	1492	1439	25.78
13	A'	1472	1419	0.00
14	A'	1428	1376	8.68
15	A'	1415	1365	0.00
16	A'	1378	1329	8.39
17	A'	1306	1259	0.00
18	A'	1272	1227	0.72
19	A'	1174	1132	0.00
20	A'	1088	1049	0.45
21	A'	1011	975	0.00
22	A'	927	894	39.76
23	A'	915	883	0.00
24	A'	639	616	0.00
25	A'	525	506	16.27
26	A'	271	261	0.00
27	A'	184	177	0.16
28	A"	3067	2958	19.14
29	A"	3067	2958	19.70
30	A"	1486	1433	0.00
31	A"	1486	1432	14.68
32	A"	1057	1020	0.00
33	A"	1056	1018	3.21
34	A"	1016	979	0.95
35	A"	983	948	0.00
36	A"	805	776	0.00
37	A"	703	678	72.53
38	A"	468	451	0.00
39	A"	318	306	0.10
40	A"	124	119	0.00
41	A"	115	111	0.83
42	A"	65	63	0.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.902	-2.608	0.000
C2	1.083	-1.534	0.000
H3	-0.972	-1.217	0.000
C4	-0.000	-0.729	0.000
H5	0.972	1.217	0.000
C6	0.000	0.729	0.000
H7	-0.902	2.608	0.000
C8	-1.083	1.534	0.000
H9	-2.679	0.052	0.000
H10	-3.046	1.543	0.879
H11	-3.046	1.543	-0.879
C12	-2.531	1.134	0.000
H13	2.679	-0.052	0.000
H14	3.046	-1.543	0.879
H15	3.046	-1.543	-0.879
C16	2.531	-1.134	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0896	2.3339	2.0852	3.8263	3.4568	5.5202	4.5938	4.4617	5.7965	5.7965	5.0793	3.1132	2.5499	2.5499	2.1970
C2	1.0896		2.0794	1.3500	2.7535	2.5085	4.5938	3.7560	4.0834	5.2244	5.2244	4.4931	2.1777	2.1504	2.1504	1.5021
H3	2.3339	2.0794		1.0877	3.1150	2.1749	3.8263	2.7535	2.1277	3.5633	3.5633	2.8219	3.8323	4.1255	4.1255	3.5041
C4	2.0852	1.3500	1.0877		2.1749	1.4571	3.4568	2.5085	2.7907	3.9003	3.9003	3.1431	2.7633	3.2733	3.2733	2.5638
H5	3.8263	2.7535	3.1150	2.1749		1.0877	2.3339	2.0794	3.8323	4.1255	4.1255	3.5041	2.1277	3.5633	3.5633	2.8219
C6	3.4568	2.5085	2.1749	1.4571	1.0877		2.0852	1.3500	2.7633	3.2733	3.2733	2.5638	2.7907	3.9003	3.9003	3.1431
H7	5.5202	4.5938	3.8263	3.4568	2.3339	2.0852		1.0896	3.1132	2.5499	2.5499	2.1970	4.4616	5.7965	5.7965	5.0793
C8	4.5938	3.7560	2.7535	2.5085	2.0794	1.3500	1.0896		2.1777	2.1504	2.1504	1.5021	4.0833	5.2244	5.2244	4.4931
H9	4.4617	4.0834	2.1277	2.7907	3.8323	2.7633	3.1132	2.1777		1.7697	1.7697	1.0923	5.3595	6.0079	6.0079	5.3441
H10	5.7965	5.2244	3.5633	3.9003	4.1255	3.2733	2.5499	2.1504	1.7697		1.7590	1.0979	6.0079	6.8291	7.0520	6.2490
H11	5.7965	5.2244	3.5633	3.9003	4.1255	3.2733	2.5499	2.1504	1.7697	1.7590		1.0979	6.0079	7.0520	6.8291	6.2490
C12	5.0793	4.4931	2.8219	3.1431	3.5041	2.5638	2.1970	1.5021	1.0923	1.0979	1.0979		5.3441	6.2490	6.2490	5.5481
H13	3.1132	2.1777	3.8323	2.7633	2.1277	2.7907	4.4616	4.0833	5.3595	6.0079	6.0079	5.3441		1.7697	1.7697	1.0923
H14	2.5499	2.1504	4.1255	3.2733	3.5633	3.9003	5.7965	5.2244	6.0079	6.8291	7.0520	6.2490	1.7697		1.7590	1.0979
H15	2.5499	2.1504	4.1255	3.2733	3.5633	3.9003	5.7965	5.2244	6.0079	7.0520	6.8291	6.2490	1.7697	1.7590		1.0979
C16	2.1970	1.5021	3.5041	2.5638	2.8219	3.1431	5.0793	4.4931	5.3441	6.2490	6.2490	5.5481	1.0923	1.0979	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.057	H1	C2	C16	114.996
C2	C4	H3	116.673	C2	C4	C6	126.626
C2	C16	H13	113.201	C2	C16	H14	110.636
C2	C16	H15	110.636	H3	C4	C6	116.701
C4	C2	C16	127.947	C4	C6	H5	116.700
C4	C6	C8	126.626	H5	C6	C8	116.673
C6	C8	H7	117.057	C6	C8	C12	127.947
H7	C8	C12	114.996	C8	C12	H9	113.201
C8	C12	H10	110.637	C8	C12	H11	110.637
H9	C12	H10	107.808	H9	C12	H11	107.808
H10	C12	H11	106.466	H13	C16	H14	107.808
H13	C16	H15	107.808	H14	C16	H15	106.466

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.122	0.068
2	C	-0.031	-0.080
3	H	0.104	0.167
4	C	0.001	-0.232
5	H	0.104	0.164
6	C	0.001	-0.229
7	H	0.122	0.071
8	C	-0.031	-0.093
9	H	0.143	0.005
10	H	0.158	0.010
11	H	0.158	0.010
12	C	-0.655	0.060
13	H	0.143	0.011
14	H	0.158	0.012
15	H	0.158	0.012
16	C	-0.655	0.045

	x	y	z
x	15.296	-4.628	0.000
y	-4.628	13.158	0.000
z	0.000	0.000	7.668

<r²>	248.950
(<r²>)^1/2	15.778

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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