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	hartrees
Energy at 0K	-234.316411
Energy at 298.15K	-234.326038
HF Energy	-234.316411
Nuclear repulsion energy	214.532487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3109	16.70
2	A	3190	3032	7.61
3	A	3173	3015	24.43
4	A	3169	3011	54.18
5	A	3163	3006	1.01
6	A	3148	2991	4.97
7	A	3116	2961	19.80
8	A	3068	2916	16.08
9	A	3056	2904	31.19
10	A	3030	2880	28.96
11	A	1785	1696	1.16
12	A	1750	1663	13.33
13	A	1520	1444	10.19
14	A	1507	1432	6.88
15	A	1492	1418	10.84
16	A	1461	1389	2.44
17	A	1439	1368	2.81
18	A	1390	1321	0.34
19	A	1347	1280	1.47
20	A	1338	1272	2.31
21	A	1328	1262	2.93
22	A	1237	1175	1.08
23	A	1152	1095	4.54
24	A	1130	1074	6.26
25	A	1077	1024	0.21
26	A	1062	1010	5.45
27	A	1043	991	9.51
28	A	1018	968	29.99
29	A	972	923	14.28
30	A	946	899	27.01
31	A	941	894	6.73
32	A	905	860	3.09
33	A	787	748	0.33
34	A	601	571	4.85
35	A	548	521	7.10
36	A	470	447	0.23
37	A	317	301	0.37
38	A	282	268	1.82
39	A	215	205	1.18
40	A	159	151	0.60
41	A	135	128	0.06
42	A	77	73	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.757	0.467	0.025
H2	3.005	1.245	-0.708
H3	2.678	0.941	1.009
H4	3.611	-0.223	0.050
C5	1.495	-0.244	-0.344
H6	1.488	-0.742	-1.316
C7	0.402	-0.313	0.416
H8	0.398	0.189	1.386
C9	-0.856	-1.038	0.049
H10	-0.713	-1.579	-0.898
H11	-1.061	-1.817	0.800
C12	-2.079	-0.166	-0.063
H13	-3.026	-0.702	-0.140
C14	-2.086	1.164	-0.082
H15	-3.013	1.725	-0.172
H16	-1.166	1.740	-0.019

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0977	1.0949	1.0979	1.4950	2.2072	2.5119	2.7372	3.9143	4.1332	4.5163	4.8788	5.9029	4.8947	5.9090	4.1246
H2	1.0977		1.7745	1.7599	2.1517	2.5729	3.2357	3.5064	4.5491	4.6732	5.3091	5.3161	6.3634	5.1303	6.0609	4.2562
H3	1.0949	1.7745		1.7740	2.1526	3.1070	2.6653	2.4295	4.1622	4.6353	4.6507	5.0004	6.0461	4.8923	5.8643	4.0578
H4	1.0979	1.7599	1.7740		2.1521	2.5768	3.2310	3.5035	4.5405	4.6295	4.9928	5.6915	6.6570	5.8650	6.9076	5.1645
C5	1.4950	2.1517	2.1526	2.1521		1.0920	1.3334	2.0934	2.5126	2.6393	3.2122	3.5863	4.5491	3.8571	4.9220	3.3347
H6	2.2072	2.5729	3.1070	2.5768	1.0920		2.0889	3.0582	2.7286	2.3917	3.4829	3.8245	4.6651	4.2345	5.2585	3.8578
C7	2.5119	3.2357	2.6653	3.2310	1.3334	2.0889		1.0919	1.4973	2.1384	2.1329	2.5313	3.4947	2.9364	4.0198	2.6195
H8	2.7372	3.5064	2.4295	3.5035	2.0934	3.0582	1.0919		2.2057	3.0947	2.5491	2.8919	3.8535	3.0461	4.0520	2.6122
C9	3.9143	4.5491	4.1622	4.5405	2.5126	2.7286	1.4973	2.2057		1.1003	1.1017	1.5061	2.2041	2.5260	3.5116	2.7956
H10	4.1332	4.6732	4.6353	4.6295	2.6393	2.3917	2.1384	3.0947	1.1003		1.7496	2.1355	2.5874	3.1748	4.0906	3.4633
H11	4.5163	5.3091	4.6507	4.9928	3.2122	3.4829	2.1329	2.5491	1.1017	1.7496		2.1232	2.4475	3.2744	4.1593	3.6518
C12	4.8788	5.3161	5.0004	5.6915	3.5863	3.8245	2.5313	2.8919	1.5061	2.1355	2.1232		1.0908	1.3311	2.1117	2.1144
H13	5.9029	6.3634	6.0461	6.6570	4.5491	4.6651	3.4947	3.8535	2.2041	2.5874	2.4475	1.0908		2.0910	2.4271	3.0726
C14	4.8947	5.1303	4.8923	5.8650	3.8571	4.2345	2.9364	3.0461	2.5260	3.1748	3.2744	1.3311	2.0910		1.0865	1.0874
H15	5.9090	6.0609	5.8643	6.9076	4.9220	5.2585	4.0198	4.0520	3.5116	4.0906	4.1593	2.1117	2.4271	1.0865		1.8536
H16	4.1246	4.2562	4.0578	5.1645	3.3347	3.8578	2.6195	2.6122	2.7956	3.4633	3.6518	2.1144	3.0726	1.0874	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.253	C1	C5	C7	125.174
H2	C1	H3	108.053	H2	C1	H4	106.558
H2	C1	C5	111.248	H3	C1	H4	107.997
H3	C1	C5	111.497	H4	C1	C5	111.277
C5	C7	H8	119.008	C5	C7	C9	125.045
H6	C5	C7	118.573	C7	C9	H10	109.873
C7	C9	H11	109.356	C7	C9	C12	114.876
H8	C7	C9	115.947	C9	C12	H13	115.221
C9	C12	C14	125.716	H10	C9	H11	105.222
H10	C9	C12	109.048	H11	C9	C12	108.010
C12	C14	H15	121.400	C12	C14	H16	121.590
H13	C12	C14	119.062	H15	C14	H16	117.007

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: PBE1PBE/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	C	-0.568
2	H	0.183
3	H	0.180
4	H	0.183
5	C	-0.128
6	H	0.155
7	C	-0.126
8	H	0.159
9	C	-0.413
10	H	0.185
11	H	0.182
12	C	-0.102
13	H	0.158
14	C	-0.384
15	H	0.165
16	H	0.170

	x	y	z	Total
	0.317	-0.278	-0.033	0.423
CHELPG
AIM
ESP

	x	y	z
x	11.960	0.322	-0.833
y	0.322	9.192	0.276
z	-0.833	0.276	6.727

<r²>	233.397
(<r²>)^1/2	15.277

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)