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	hartrees
Energy at 0K	-234.419608
Energy at 298.15K	-234.429288
HF Energy	-234.419608
Nuclear repulsion energy	215.235257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3114	14.10
2	A	3157	3034	7.32
3	A	3144	3022	20.17
4	A	3140	3018	47.83
5	A	3133	3011	1.16
6	A	3117	2995	5.14
7	A	3085	2965	16.62
8	A	3044	2925	12.17
9	A	3033	2915	30.00
10	A	3008	2891	24.72
11	A	1760	1692	1.41
12	A	1722	1655	17.30
13	A	1486	1428	12.09
14	A	1472	1415	6.54
15	A	1457	1401	16.15
16	A	1441	1385	2.26
17	A	1408	1353	3.44
18	A	1370	1316	0.17
19	A	1334	1282	1.28
20	A	1327	1276	1.79
21	A	1312	1261	2.06
22	A	1223	1176	1.14
23	A	1142	1098	4.87
24	A	1118	1074	6.81
25	A	1068	1026	0.49
26	A	1053	1012	8.17
27	A	1039	999	6.65
28	A	1009	970	33.74
29	A	965	928	26.92
30	A	950	913	21.34
31	A	933	896	1.94
32	A	899	864	3.33
33	A	789	758	0.35
34	A	599	576	5.28
35	A	551	529	7.58
36	A	469	451	0.31
37	A	315	303	0.33
38	A	283	272	2.05
39	A	217	208	0.95
40	A	159	153	0.62
41	A	137	132	0.09
42	A	77	74	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.694	0.479	-0.013
H2	2.938	1.160	-0.832
H3	2.541	1.069	0.890
H4	3.549	-0.182	0.141
C5	1.487	-0.295	-0.326
H6	1.491	-0.906	-1.170
C7	0.388	-0.243	0.427
H8	0.388	0.367	1.272
C9	-0.820	-1.012	0.114
H10	-0.629	-1.614	-0.778
H11	-1.027	-1.695	0.946
C12	-2.032	-0.198	-0.122
H13	-2.915	-0.704	-0.343
C14	-2.074	1.133	-0.079
H15	-2.973	1.628	-0.261
H16	-1.225	1.696	0.127

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0930	1.0895	1.0918	1.4669	2.1682	2.4554	2.6415	3.8193	4.0010	4.4147	4.7751	5.7418	4.8131	5.7870	4.1058
H2	1.0930		1.7694	1.7669	2.1159	2.5444	3.1707	3.3992	4.4428	4.5193	5.1995	5.2007	6.1623	5.0684	5.9565	4.3054
H3	1.0895	1.7694		1.7730	2.1091	3.0403	2.5629	2.2960	4.0286	4.4754	4.5137	4.8517	5.8678	4.7161	5.6599	3.8929
H4	1.0918	1.7669	1.7730		2.1166	2.5446	3.1740	3.4014	4.4471	4.5112	4.8862	5.5869	6.5030	5.7790	6.7799	5.1300
C5	1.4669	2.1159	2.1091	2.1166		1.0417	1.3333	2.0491	2.4563	2.5348	3.1466	3.5265	4.4216	3.8451	4.8572	3.3949
H6	2.1682	2.5444	3.0403	2.5446	1.0417		2.0506	2.9659	2.6462	2.2699	3.3825	3.7429	4.4878	4.2492	5.2123	3.9783
C7	2.4554	3.1707	2.5629	3.1740	1.3333	2.0506		1.0419	1.4664	2.0896	2.0934	2.4820	3.4231	2.8657	3.9073	2.5399
H8	2.6415	3.3992	2.2960	3.4014	2.0491	2.9659	1.0419		2.1687	3.0265	2.5224	2.8495	3.8297	2.9112	3.9029	2.3829
C9	3.8193	4.4428	4.0286	4.4471	2.4563	2.6462	1.4664	2.1687		1.0925	1.0958	1.4791	2.1664	2.4926	3.4270	2.7387
H10	4.0010	4.5193	4.4754	4.5112	2.5348	2.2699	2.0896	3.0265	1.0925		1.7707	2.0979	2.4983	3.1813	4.0330	3.4828
H11	4.4147	5.1995	4.5137	4.8862	3.1466	3.3825	2.0934	2.5224	1.0958	1.7707		2.0959	2.4916	3.1853	4.0352	3.4944
C12	4.7751	5.2007	4.8517	5.5869	3.5265	3.7429	2.4820	2.8495	1.4791	2.0979	2.0959		1.0417	1.3323	2.0584	2.0740
H13	5.7418	6.1623	5.8678	6.5030	4.4216	4.4878	3.4231	3.8297	2.1664	2.4983	2.4916	1.0417		2.0376	2.3339	2.9732
C14	4.8131	5.0684	4.7161	5.7790	3.8451	4.2492	2.8657	2.9112	2.4926	3.1813	3.1853	1.3323	2.0376		1.0416	1.0398
H15	5.7870	5.9565	5.6599	6.7799	4.8572	5.2123	3.9073	3.9029	3.4270	4.0330	4.0352	2.0584	2.3339	1.0416		1.7917
H16	4.1058	4.3054	3.8929	5.1300	3.3949	3.9783	2.5399	2.3829	2.7387	3.4828	3.4944	2.0740	2.9732	1.0398	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.629	C1	C5	C7	122.472
H2	C1	H3	108.334	H2	C1	H4	107.946
H2	C1	C5	110.643	H3	C1	H4	108.747
H3	C1	C5	110.311	H4	C1	C5	110.780
C5	C7	H8	118.728	C5	C7	C9	122.579
H6	C5	C7	118.900	C7	C9	H10	108.614
C7	C9	H11	108.715	C7	C9	C12	114.843
H8	C7	C9	118.693	C9	C12	H13	117.449
C9	C12	C14	124.817	H10	C9	H11	108.034
H10	C9	C12	108.396	H11	C9	C12	108.046
C12	C14	H15	119.747	C12	C14	H16	121.435
H13	C12	C14	117.733	H15	C14	H16	118.816

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

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	C	-0.266
2	H	0.099
3	H	0.094
4	H	0.099
5	C	-0.117
6	H	0.105
7	C	-0.165
8	H	0.120
9	C	-0.104
10	H	0.091
11	H	0.096
12	C	-0.113
13	H	0.118
14	C	-0.285
15	H	0.117
16	H	0.112

	x	y	z	Total
	0.344	-0.318	-0.045	0.471
CHELPG
AIM
ESP

	x	y	z
x	13.382	0.227	-0.703
y	0.227	10.505	0.214
z	-0.703	0.214	8.185

<r²>	232.929
(<r²>)^1/2	15.262

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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