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	hartrees
Energy at 0K	-234.637941
Energy at 298.15K	-234.647852
Nuclear repulsion energy	216.336800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3122	18.12
2	A'	3207	3095	2.17
3	A'	3145	3035	9.07
4	A'	3135	3025	31.71
5	A'	3111	3002	3.18
6	A'	3104	2995	39.64
7	A'	3039	2933	18.53
8	A'	2991	2886	30.44
9	A'	1721	1661	11.93
10	A'	1663	1605	1.45
11	A'	1513	1460	5.78
12	A'	1477	1425	10.24
13	A'	1467	1416	8.58
14	A'	1418	1369	1.62
15	A'	1403	1354	0.99
16	A'	1391	1342	8.77
17	A'	1326	1279	0.41
18	A'	1309	1263	9.36
19	A'	1176	1135	0.39
20	A'	1075	1037	3.72
21	A'	1050	1013	3.61
22	A'	934	901	2.26
23	A'	807	779	5.00
24	A'	720	694	2.08
25	A'	425	410	0.52
26	A'	281	272	2.29
27	A'	191	184	0.35
28	A"	3115	3006	25.76
29	A"	3006	2901	19.00
30	A"	1504	1451	4.78
31	A"	1302	1256	0.27
32	A"	1104	1065	3.00
33	A"	1057	1020	7.63
34	A"	1007	972	1.35
35	A"	933	901	34.15
36	A"	842	813	1.92
37	A"	768	741	0.91
38	A"	637	615	18.74
39	A"	393	379	0.00
40	A"	301	291	0.01
41	A"	126	121	0.12
42	A"	83	80	0.29

Atom	x (Å)	y (Å)	z (Å)
H1	-2.053	1.263	0.000
C2	-1.222	0.557	0.000
H3	0.026	2.203	0.000
C4	0.000	1.114	0.000
H5	1.392	-0.577	0.000
C6	1.322	0.504	0.000
H7	3.429	0.744	0.000
H8	2.440	2.304	0.000
C9	2.453	1.218	0.000
H10	-2.375	-0.982	0.867
H11	-2.375	-0.982	-0.867
C12	-1.707	-0.869	0.000
H13	-1.234	-2.978	0.000
H14	-0.060	-2.003	-0.886
H15	-0.060	-2.003	0.886
C16	-0.701	-2.022	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0901	2.2822	2.0584	3.9056	3.4590	5.5061	4.6122	4.5066	2.4277	2.4277	2.1593	4.3188	3.9267	3.9267	3.5519
C2	1.0901		2.0663	1.3430	2.8496	2.5445	4.6545	4.0576	3.7345	2.1094	2.1094	1.5058	3.5348	2.9475	2.9475	2.6310
H3	2.2822	2.0663		1.0902	3.0980	2.1370	3.7020	2.4159	2.6196	4.0823	4.0823	3.5273	5.3325	4.2996	4.2996	4.2877
C4	2.0584	1.3430	1.0902		2.1901	1.4556	3.4484	2.7150	2.4556	3.2840	3.2840	2.6159	4.2737	3.2407	3.2407	3.2131
H5	3.9056	2.8496	3.0980	2.1901		1.0834	2.4277	3.0660	2.0853	3.8869	3.8869	3.1126	3.5584	2.2201	2.2201	2.5436
C6	3.4590	2.5445	2.1370	1.4556	1.0834		2.1205	2.1193	1.3380	4.0777	4.0777	3.3252	4.3194	2.9968	2.9968	3.2362
H7	5.5061	4.6545	3.7020	3.4484	2.4277	2.1205		1.8468	1.0841	6.1168	6.1168	5.3828	5.9665	4.5285	4.5285	4.9707
H8	4.6122	4.0576	2.4159	2.7150	3.0660	2.1193	1.8468		1.0865	5.8938	5.8938	5.2215	6.4344	5.0586	5.0586	5.3464
C9	4.5066	3.7345	2.6196	2.4556	2.0853	1.3380	1.0841	1.0865		5.3764	5.3764	4.6541	5.5861	4.1808	4.1808	4.5220
H10	2.4277	2.1094	4.0823	3.2840	3.8869	4.0777	6.1168	5.8938	5.3764		1.7346	1.1008	2.4571	3.0782	2.5299	2.1532
H11	2.4277	2.1094	4.0823	3.2840	3.8869	4.0777	6.1168	5.8938	5.3764	1.7346		1.1008	2.4571	2.5299	3.0782	2.1532
C12	2.1593	1.5058	3.5273	2.6159	3.1126	3.3252	5.3828	5.2215	4.6541	1.1008	1.1008		2.1614	2.1868	2.1868	1.5301
H13	4.3188	3.5348	5.3325	4.2737	3.5584	4.3194	5.9665	6.4344	5.5861	2.4571	2.4571	2.1614		1.7647	1.7647	1.0945
H14	3.9267	2.9475	4.2996	3.2407	2.2201	2.9968	4.5285	5.0586	4.1808	3.0782	2.5299	2.1868	1.7647		1.7728	1.0939
H15	3.9267	2.9475	4.2996	3.2407	2.2201	2.9968	4.5285	5.0586	4.1808	2.5299	3.0782	2.1868	1.7647	1.7728		1.0939
C16	3.5519	2.6310	4.2877	3.2131	2.5436	3.2362	4.9707	5.3464	4.5220	2.1532	2.1532	1.5301	1.0945	1.0939	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.168	H1	C2	C12	111.568
C2	C4	H3	115.869	C2	C4	C6	130.750
C2	C12	H10	107.020	C2	C12	H11	107.020
C2	C12	C16	120.139	H3	C4	C6	113.381
C4	C2	C12	133.264	C4	C6	H5	118.481
C4	C6	C9	122.993	H5	C6	C9	118.525
C6	C9	H7	121.855	C6	C9	H8	121.539
H7	C9	H8	116.606	H10	C12	H11	103.976
H10	C12	C16	108.760	H11	C12	C16	108.760
C12	C16	H13	109.760	C12	C16	H14	111.823
C12	C16	H15	111.823	H13	C16	H14	107.493
H13	C16	H15	107.493	H14	C16	H15	108.258

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/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	0.086
2	C	-0.058
3	H	0.079
4	C	-0.056
5	H	0.086
6	C	0.002
7	H	0.110
8	H	0.104
9	C	-0.335
10	H	0.112
11	H	0.112
12	C	-0.218
13	H	0.109
14	H	0.127
15	H	0.127
16	C	-0.387

	x	y	z	Total
	-0.554	-0.471	0.000	0.728
CHELPG
AIM
ESP

	x	y	z
x	15.096	2.617	0.000
y	2.617	10.450	0.000
z	0.000	0.000	5.810

<r²>	219.435
(<r²>)^1/2	14.813

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)