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	hartrees
Energy at 0K	-234.420346
Energy at 298.15K	-234.430303
HF Energy	-234.420346
Nuclear repulsion energy	217.475227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3120	13.73
2	A'	3214	3089	2.35
3	A'	3152	3030	26.77
4	A'	3150	3028	8.43
5	A'	3128	3006	2.75
6	A'	3119	2998	36.20
7	A'	3050	2932	18.29
8	A'	3010	2893	24.83
9	A'	1733	1666	15.51
10	A'	1671	1606	3.47
11	A'	1508	1449	8.08
12	A'	1474	1417	9.55
13	A'	1460	1403	15.06
14	A'	1416	1361	3.71
15	A'	1402	1347	1.20
16	A'	1391	1337	4.90
17	A'	1323	1271	0.35
18	A'	1303	1253	10.61
19	A'	1184	1138	0.79
20	A'	1084	1042	5.56
21	A'	1054	1013	2.67
22	A'	941	904	3.67
23	A'	822	790	7.07
24	A'	723	695	1.88
25	A'	426	409	0.49
26	A'	281	270	2.49
27	A'	191	184	0.39
28	A"	3127	3005	22.74
29	A"	3027	2909	13.27
30	A"	1499	1441	8.16
31	A"	1302	1252	0.38
32	A"	1102	1059	4.02
33	A"	1053	1012	11.70
34	A"	1007	968	1.30
35	A"	940	904	46.96
36	A"	839	806	2.98
37	A"	767	737	0.91
38	A"	634	610	28.34
39	A"	395	380	0.05
40	A"	304	292	0.06
41	A"	127	122	0.28
42	A"	85	81	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	-1.837	-1.634	0.000
C2	-0.993	-1.072	0.000
H3	-2.025	0.686	0.000
C4	-1.102	0.261	0.000
H5	0.922	0.578	0.000
C6	0.000	1.049	0.000
H7	0.734	2.956	0.000
H8	-1.007	2.826	0.000
C9	-0.098	2.382	0.000
H10	0.370	-2.372	0.886
H11	0.370	-2.372	-0.886
C12	0.294	-1.741	0.000
H13	2.406	-1.266	0.000
H14	1.390	-0.124	-0.893
H15	1.390	-0.124	0.893
C16	1.447	-0.738	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0134	2.3269	2.0317	3.5356	3.2510	5.2611	4.5364	4.3754	2.4895	2.4895	2.1335	4.2589	3.6725	3.6725	3.4041
C2	1.0134		2.0375	1.3365	2.5277	2.3415	4.3829	3.8978	3.5673	2.0818	2.0818	1.4512	3.4054	2.7158	2.7158	2.4636
H3	2.3269	2.0375		1.0159	2.9482	2.0570	3.5733	2.3702	2.5666	3.9834	3.9834	3.3564	4.8420	3.6208	3.6208	3.7524
C4	2.0317	1.3365	1.0159		2.0484	1.3549	3.2619	2.5674	2.3465	3.1434	3.1434	2.4403	3.8263	2.6746	2.6746	2.7377
H5	3.5356	2.5277	2.9482	2.0484		1.0348	2.3856	2.9620	2.0717	3.1295	3.1295	2.4024	2.3679	1.2285	1.2285	1.4168
C6	3.2510	2.3415	2.0570	1.3549	1.0348		2.0441	2.0429	1.3363	3.5531	3.5531	2.8052	3.3393	2.0257	2.0257	2.2991
H7	5.2611	4.3829	3.5733	3.2619	2.3856	2.0441		1.7462	1.0117	5.4140	5.4140	4.7179	4.5418	3.2732	3.2732	3.7621
H8	4.5364	3.8978	2.3702	2.5674	2.9620	2.0429	1.7462		1.0118	5.4500	5.4500	4.7489	5.3293	3.9043	3.9043	4.3271
C9	4.3754	3.5673	2.5666	2.3465	2.0717	1.3363	1.0117	1.0118		4.8581	4.8581	4.1411	4.4250	3.0475	3.0475	3.4809
H10	2.4895	2.0818	3.9834	3.1434	3.1295	3.5531	5.4140	5.4500	4.8581		1.7718	1.0904	2.4812	3.0432	2.4691	2.1491
H11	2.4895	2.0818	3.9834	3.1434	3.1295	3.5531	5.4140	5.4500	4.8581	1.7718		1.0904	2.4812	2.4691	3.0432	2.1491
C12	2.1335	1.4512	3.3564	2.4403	2.4024	2.8052	4.7179	4.7489	4.1411	1.0904	1.0904		2.1649	2.1479	2.1479	1.5286
H13	4.2589	3.4054	4.8420	3.8263	2.3679	3.3393	4.5418	5.3293	4.4250	2.4812	2.4812	2.1649		1.7713	1.7713	1.0953
H14	3.6725	2.7158	3.6208	2.6746	1.2285	2.0257	3.2732	3.9043	3.0475	3.0432	2.4691	2.1479	1.7713		1.7862	1.0853
H15	3.6725	2.7158	3.6208	2.6746	1.2285	2.0257	3.2732	3.9043	3.0475	2.4691	3.0432	2.1479	1.7713	1.7862		1.0853
C16	3.4041	2.4636	3.7524	2.7377	1.4168	2.2991	3.7621	4.3271	3.4809	2.1491	2.1491	1.5286	1.0953	1.0853	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.031	H1	C2	C12	118.845
C2	C4	H3	119.393	C2	C4	C6	120.919
C2	C12	H10	109.168	C2	C12	H11	109.168
C2	C12	C16	111.506	H3	C4	C6	119.688
C4	C2	C12	122.124	C4	C6	H5	117.372
C4	C6	C9	121.365	H5	C6	C9	121.264
C6	C9	H7	120.414	C6	C9	H8	120.284
H7	C9	H8	119.302	H10	C12	H11	108.673
H10	C12	C16	109.139	H11	C12	C16	109.139
C12	C16	H13	110.094	C12	C16	H14	109.342
C12	C16	H15	109.342	H13	C16	H14	108.647
H13	C16	H15	108.647	H14	C16	H15	110.758

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.108
2	C	-0.155
3	H	0.103
4	C	-0.095
5	H	0.118
6	C	-0.068
7	H	0.116
8	H	0.105
9	C	-0.294
10	H	0.096
11	H	0.096
12	C	-0.119
13	H	0.101
14	H	0.101
15	H	0.101
16	C	-0.314

	x	y	z	Total
	0.602	0.522	0.000	0.797
CHELPG
AIM
ESP

	x	y	z
x	16.013	2.676	0.000
y	2.676	11.257	0.000
z	0.000	0.000	6.938

<r²>	217.151
(<r²>)^1/2	14.736

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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