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	hartrees
Energy at 0K	-234.486837
Energy at 298.15K	-234.496272
Nuclear repulsion energy	212.191393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3135	22.73
2	A	3080	3056	8.22
3	A	3057	3034	34.27
4	A	3056	3033	64.33
5	A	3049	3025	5.03
6	A	3032	3008	6.22
7	A	2991	2968	27.25
8	A	2948	2926	39.45
9	A	2944	2921	20.97
10	A	2910	2888	37.16
11	A	1690	1677	1.25
12	A	1665	1652	14.27
13	A	1470	1458	6.62
14	A	1458	1447	4.25
15	A	1441	1430	7.68
16	A	1417	1406	1.54
17	A	1388	1377	1.88
18	A	1332	1322	1.25
19	A	1305	1295	2.52
20	A	1298	1288	3.42
21	A	1282	1272	6.28
22	A	1193	1184	1.18
23	A	1106	1098	4.35
24	A	1079	1071	6.79
25	A	1038	1030	0.19
26	A	1018	1010	3.86
27	A	1006	998	7.01
28	A	982	974	21.71
29	A	939	932	9.84
30	A	899	892	24.28
31	A	889	882	1.82
32	A	867	860	1.69
33	A	752	746	0.17
34	A	582	577	3.16
35	A	530	526	5.13
36	A	453	450	0.17
37	A	305	303	0.29
38	A	272	270	1.65
39	A	210	208	1.08
40	A	154	153	0.55
41	A	127	126	0.04
42	A	74	74	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.798	0.474	0.026
H2	3.056	1.249	-0.717
H3	2.720	0.960	1.011
H4	3.656	-0.223	0.058
C5	1.521	-0.242	-0.346
H6	1.519	-0.748	-1.321
C7	0.414	-0.307	0.417
H8	0.408	0.203	1.389
C9	-0.856	-1.041	0.049
H10	-0.713	-1.587	-0.904
H11	-1.056	-1.830	0.804
C12	-2.106	-0.177	-0.059
H13	-3.049	-0.736	-0.125
C14	-2.142	1.166	-0.086
H15	-3.086	1.709	-0.172
H16	-1.231	1.766	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1048	1.1013	1.1050	1.5103	2.2235	2.5387	2.7649	3.9565	4.1766	4.5571	4.9486	5.9729	4.9900	6.0163	4.2317
H2	1.1048		1.7848	1.7686	2.1713	2.5912	3.2685	3.5415	4.5977	4.7206	5.3572	5.3958	6.4463	5.2367	6.1834	4.3715
H3	1.1013	1.7848		1.7843	2.1731	3.1302	2.6971	2.4620	4.2098	4.6844	4.6993	5.0729	6.1195	4.9890	5.9732	4.1652
H4	1.1050	1.7686	1.7843		2.1719	2.5959	3.2620	3.5357	4.5855	4.6766	5.0335	5.7634	6.7263	5.9633	7.0169	5.2764
C5	1.5103	2.1713	2.1731	2.1719		1.0987	1.3458	2.1090	2.5396	2.6675	3.2383	3.6399	4.6022	3.9331	5.0066	3.4212
H6	2.2235	2.5912	3.1302	2.5959	1.0987		2.1057	3.0796	2.7579	2.4211	3.5092	3.8814	4.7219	4.3119	5.3449	3.9429
C7	2.5387	3.2685	2.6971	3.2620	1.3458	2.1057		1.0982	1.5132	2.1575	2.1521	2.5686	3.5314	2.9925	4.0820	2.6840
H8	2.7649	3.5415	2.4620	3.5357	2.1090	3.0796	1.0982		2.2234	3.1178	2.5727	2.9263	3.8891	3.0992	4.1126	2.6734
C9	3.9565	4.5977	4.2098	4.5855	2.5396	2.7579	1.5132	2.2234		1.1075	1.1095	1.5238	2.2204	2.5575	3.5472	2.8335
H10	4.1766	4.7206	4.6844	4.6766	2.6675	2.4211	2.1575	3.1178	1.1075		1.7585	2.1551	2.6049	3.2072	4.1265	3.5032
H11	4.5571	5.3572	4.6993	5.0335	3.2383	3.5092	2.1521	2.5727	1.1095	1.7585		2.1401	2.4558	3.3079	4.1944	3.6959
C12	4.9486	5.3958	5.0729	5.7634	3.6399	3.8814	2.5686	2.9263	1.5238	2.1551	2.1401		1.0977	1.3428	2.1276	2.1314
H13	5.9729	6.4463	6.1195	6.7263	4.6022	4.7219	3.5314	3.8891	2.2204	2.6049	2.4558	1.0977		2.1066	2.4449	3.0942
C14	4.9900	5.2367	4.9890	5.9633	3.9331	4.3119	2.9925	3.0992	2.5575	3.2072	3.3079	1.3428	2.1066		1.0927	1.0930
H15	6.0163	6.1834	5.9732	7.0169	5.0066	5.3449	4.0820	4.1126	3.5472	4.1265	4.1944	2.1276	2.4449	1.0927		1.8619
H16	4.2317	4.3715	4.1652	5.2764	3.4212	3.9429	2.6840	2.6734	2.8335	3.5032	3.6959	2.1314	3.0942	1.0930	1.8619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.021	C1	C5	C7	125.373
H2	C1	H3	108.002	H2	C1	H4	106.317
H2	C1	C5	111.317	H3	C1	H4	107.943
H3	C1	C5	111.678	H4	C1	C5	111.347
C5	C7	H8	118.950	C5	C7	C9	125.223
H6	C5	C7	118.605	C7	C9	H10	109.858
C7	C9	H11	109.323	C7	C9	C12	115.510
H8	C7	C9	115.827	C9	C12	H13	114.805
C9	C12	C14	126.179	H10	C9	H11	104.977
H10	C9	C12	108.949	H11	C9	C12	107.685
C12	C14	H15	121.415	C12	C14	H16	121.753
H13	C12	C14	119.014	H15	C14	H16	116.831

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

using model chemistry: BLYP/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	-0.318
2	H	0.103
3	H	0.096
4	H	0.102
5	C	-0.036
6	H	0.054
7	C	-0.028
8	H	0.056
9	C	-0.216
10	H	0.094
11	H	0.094
12	C	-0.012
13	H	0.059
14	C	-0.202
15	H	0.074
16	H	0.080

	x	y	z	Total
	0.354	-0.293	-0.019	0.460
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	239.736
(<r²>)^1/2	15.483

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

using model chemistry: BLYP/6-31G**

States and conformations

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