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	hartrees
Energy at 0K	-234.346524
Energy at 298.15K	-234.355993
Nuclear repulsion energy	213.399044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3050	68.47
2	A'	3200	3043	0.00
3	A'	3182	3026	0.00
4	A'	3179	3023	30.34
5	A'	3166	3011	7.02
6	A'	3162	3007	0.00
7	A'	3057	2907	0.06
8	A'	3057	2907	64.87
9	A'	1759	1673	0.00
10	A'	1710	1626	13.14
11	A'	1518	1444	0.00
12	A'	1515	1441	20.77
13	A'	1490	1417	0.00
14	A'	1448	1377	9.40
15	A'	1434	1364	0.00
16	A'	1386	1318	7.96
17	A'	1318	1253	0.00
18	A'	1280	1217	0.66
19	A'	1191	1133	0.00
20	A'	1103	1049	0.42
21	A'	1024	974	0.00
22	A'	948	902	37.16
23	A'	940	894	0.00
24	A'	643	612	0.00
25	A'	526	500	18.16
26	A'	275	261	0.00
27	A'	187	178	0.23
28	A"	3109	2957	33.42
29	A"	3109	2957	6.23
30	A"	1507	1433	0.00
31	A"	1507	1433	14.27
32	A"	1068	1016	0.00
33	A"	1066	1014	0.57
34	A"	1025	975	0.51
35	A"	989	940	0.00
36	A"	815	775	0.00
37	A"	709	674	61.51
38	A"	471	448	0.00
39	A"	318	302	0.00
40	A"	135	128	0.00
41	A"	125	119	0.66
42	A"	66	63	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.973	2.477	0.000
C2	-1.108	1.455	0.000
H3	0.896	1.174	0.000
C4	0.000	0.683	0.000
H5	-0.896	-1.175	0.000
C6	-0.000	-0.683	0.000
H7	0.973	-2.477	0.000
C8	1.108	-1.455	0.000
H9	2.509	0.119	0.000
H10	3.002	-1.327	0.884
H11	3.002	-1.327	-0.884
C12	2.478	-0.967	0.000
H13	-2.509	-0.119	0.000
H14	-3.001	1.328	0.886
H15	-3.001	1.328	-0.886
C16	-2.479	0.967	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0305	2.2785	2.0409	3.6521	3.3063	5.3225	4.4490	4.2052	5.5727	5.5727	4.8762	3.0161	2.4929	2.4929	2.1318
C2	1.0305		2.0240	1.3507	2.6382	2.4083	4.4490	3.6582	3.8557	5.0416	5.0416	4.3281	2.1072	2.0936	2.0936	1.4546
H3	2.2785	2.0240		1.0221	2.9548	2.0625	3.6522	2.6382	1.9271	3.3873	3.3873	2.6629	3.6426	3.9995	3.9995	3.3812
C4	2.0409	1.3507	1.0221		2.0625	1.3660	3.3064	2.4083	2.5712	3.7195	3.7195	2.9776	2.6340	3.1948	3.1948	2.4948
H5	3.6521	2.6382	2.9548	2.0625		1.0222	2.2784	2.0240	3.6424	4.0005	4.0005	3.3811	1.9272	3.3880	3.3880	2.6629
C6	3.3063	2.4083	2.0625	1.3660	1.0222		2.0409	1.3507	2.6338	3.1953	3.1953	2.4947	2.5714	3.7196	3.7196	2.9777
H7	5.3225	4.4490	3.6522	3.3064	2.2784	2.0409		1.0305	3.0161	2.4942	2.4942	2.1317	4.2052	5.5730	5.5730	4.8762
C8	4.4490	3.6582	2.6382	2.4083	2.0240	1.3507	1.0305		2.1071	2.0942	2.0942	1.4545	3.8558	5.0416	5.0416	4.3282
H9	4.2052	3.8557	1.9271	2.5712	3.6424	2.6338	3.0161	2.1071		1.7651	1.7651	1.0869	5.0232	5.7099	5.7099	5.0588
H10	5.5727	5.0416	3.3873	3.7195	4.0005	3.1953	2.4942	2.0942	1.7651		1.7674	1.0884	5.7108	6.5643	6.7986	6.0071
H11	5.5727	5.0416	3.3873	3.7195	4.0005	3.1953	2.4942	2.0942	1.7651	1.7674		1.0884	5.7108	6.7986	6.5643	6.0071
C12	4.8762	4.3281	2.6629	2.9776	3.3811	2.4947	2.1317	1.4545	1.0869	1.0884	1.0884		5.0589	6.0066	6.0066	5.3212
H13	3.0161	2.1072	3.6426	2.6340	1.9272	2.5714	4.2052	3.8558	5.0232	5.7108	5.7108	5.0589		1.7671	1.7671	1.0869
H14	2.4929	2.0936	3.9995	3.1948	3.3880	3.7196	5.5730	5.0416	5.7099	6.5643	6.7986	6.0066	1.7671		1.7718	1.0900
H15	2.4929	2.0936	3.9995	3.1948	3.3880	3.7196	5.5730	5.0416	5.7099	6.7986	6.5643	6.0066	1.7671	1.7718		1.0900
C16	2.1318	1.4546	3.3812	2.4948	2.6629	2.9777	4.8762	4.3282	5.0588	6.0071	6.0071	5.3212	1.0869	1.0900	1.0900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.347	H1	C2	C16	117.115
C2	C4	H3	116.393	C2	C4	C6	124.863
C2	C16	H13	111.193	C2	C16	H14	109.897
C2	C16	H15	109.897	H3	C4	C6	118.744
C4	C2	C16	125.537	C4	C6	H5	118.743
C4	C6	C8	124.866	H5	C6	C8	116.390
C6	C8	H7	117.347	C6	C8	C12	125.535
H7	C8	C12	117.118	C8	C12	H9	111.189
C8	C12	H10	110.045	C8	C12	H11	110.045
H9	C12	H10	108.465	H9	C12	H11	108.465
H10	C12	H11	108.568	H13	C16	H14	108.532
H13	C16	H15	108.532	H14	C16	H15	108.733

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

using model chemistry: HSEh1PBE/6-31G*

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	0.156
2	C	-0.150
3	H	0.150
4	C	-0.145
5	H	0.150
6	C	-0.145
7	H	0.156
8	C	-0.150
9	H	0.181
10	H	0.184
11	H	0.184
12	C	-0.560
13	H	0.181
14	H	0.184
15	H	0.184
16	C	-0.560

	x	y	z
x	13.890	-4.284	0.000
y	-4.284	11.789	0.000
z	0.000	0.000	5.309

<r²>	245.791
(<r²>)^1/2	15.678

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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