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	hartrees
Energy at 0K	-234.716204
Energy at 298.15K	-234.726051
Nuclear repulsion energy	213.181487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3113	14.25
2	A'	3145	3040	21.83
3	A'	3136	3031	4.00
4	A'	3125	3020	11.78
5	A'	3113	3009	16.01
6	A'	3094	2991	34.25
7	A'	3032	2930	21.69
8	A'	2993	2893	32.10
9	A'	1714	1657	25.26
10	A'	1667	1611	6.45
11	A'	1510	1460	4.94
12	A'	1475	1425	6.20
13	A'	1459	1410	3.32
14	A'	1417	1370	5.29
15	A'	1384	1338	13.72
16	A'	1345	1300	4.59
17	A'	1324	1280	0.27
18	A'	1299	1255	0.29
19	A'	1201	1161	4.88
20	A'	1092	1055	3.16
21	A'	1045	1010	3.82
22	A'	958	926	0.85
23	A'	886	857	3.26
24	A'	572	553	3.08
25	A'	472	457	0.41
26	A'	309	298	0.74
27	A'	151	146	0.72
28	A"	3091	2987	31.29
29	A"	3003	2903	16.51
30	A"	1502	1451	7.05
31	A"	1293	1250	0.22
32	A"	1107	1070	1.20
33	A"	1052	1017	40.12
34	A"	992	958	9.47
35	A"	932	901	35.47
36	A"	885	856	2.26
37	A"	769	744	7.00
38	A"	642	621	1.42
39	A"	303	292	1.62
40	A"	235	227	0.22
41	A"	163	158	1.06
42	A"	116	113	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	-0.080	3.963	0.000
H2	1.403	2.867	0.000
C3	0.324	2.960	0.000
H4	-1.546	2.026	0.000
C5	-0.468	1.886	0.000
H6	1.076	0.373	0.000
C7	0.000	0.512	0.000
H8	-1.883	-0.372	0.000
C9	-0.811	-0.551	0.000
H10	-0.873	-2.479	0.867
H11	-0.873	-2.479	-0.867
C12	-0.409	-1.995	0.000
H13	1.272	-3.357	0.000
H14	1.576	-1.863	-0.882
H15	1.576	-1.863	0.882
C16	1.089	-2.282	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8440	1.0808	2.4290	2.1124	3.7713	3.4512	4.6948	4.5720	6.5484	6.5484	5.9669	7.4434	6.1204	6.1204	6.3533
H2	1.8440		1.0832	3.0665	2.1129	2.5154	2.7410	4.6143	4.0719	5.8753	5.8753	5.1889	6.2254	4.8145	4.8145	5.1586
C3	1.0808	1.0832		2.0901	1.3346	2.6943	2.4691	3.9969	3.6895	5.6369	5.6369	5.0092	6.3879	5.0605	5.0605	5.2979
H4	2.4290	3.0665	2.0901		1.0863	3.0992	2.1631	2.4214	2.6790	4.6368	4.6368	4.1783	6.0754	5.0642	5.0642	5.0498
C5	2.1124	2.1129	1.3346	1.0863		2.1622	1.4515	2.6649	2.4607	4.4693	4.4693	3.8818	5.5243	4.3605	4.3605	4.4499
H6	3.7713	2.5154	2.6943	3.0992	2.1622		1.0851	3.0517	2.1006	3.5621	3.5621	2.7953	3.7351	2.4550	2.4550	2.6551
C7	3.4512	2.7410	2.4691	2.1631	1.4515	1.0851		2.0806	1.3368	3.2351	3.2351	2.5406	4.0730	2.9840	2.9840	2.9993
H8	4.6948	4.6143	3.9969	2.4214	2.6649	3.0517	2.0806		1.0874	2.4926	2.4926	2.1926	4.3432	3.8690	3.8690	3.5335
C9	4.5720	4.0719	3.6895	2.6790	2.4607	2.1006	1.3368	1.0874		2.1158	2.1158	1.4993	3.4945	2.8631	2.8631	2.5707
H10	6.5484	5.8753	5.6369	4.6368	4.4693	3.5621	3.2351	2.4926	2.1158		1.7342	1.0963	2.4744	3.0724	2.5261	2.1549
H11	6.5484	5.8753	5.6369	4.6368	4.4693	3.5621	3.2351	2.4926	2.1158	1.7342		1.0963	2.4744	2.5261	3.0724	2.1549
C12	5.9669	5.1889	5.0092	4.1783	3.8818	2.7953	2.5406	2.1926	1.4993	1.0963	1.0963		2.1632	2.1764	2.1764	1.5258
H13	7.4434	6.2254	6.3879	6.0754	5.5243	3.7351	4.0730	4.3432	3.4945	2.4744	2.4744	2.1632		1.7614	1.7614	1.0902
H14	6.1204	4.8145	5.0605	5.0642	4.3605	2.4550	2.9840	3.8690	2.8631	3.0724	2.5261	2.1764	1.7614		1.7634	1.0909
H15	6.1204	4.8145	5.0605	5.0642	4.3605	2.4550	2.9840	3.8690	2.8631	2.5261	3.0724	2.1764	1.7614	1.7634		1.0909
C16	6.3533	5.1586	5.2979	5.0498	4.4499	2.6551	2.9993	3.5335	2.5707	2.1549	2.1549	1.5258	1.0902	1.0909	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.884	H1	C3	C5	121.637
H2	C3	C5	121.480	C3	C5	H4	119.039
C3	C5	C7	124.762	H4	C5	C7	116.199
C5	C7	H6	116.205	C5	C7	C9	123.846
H6	C7	C9	119.949	C7	C9	H8	117.882
C7	C9	C12	127.135	H8	C9	C12	114.983
C9	C12	H10	108.193	C9	C12	H11	108.193
C9	C12	C16	116.375	H10	C12	H11	104.539
H10	C12	C16	109.440	H11	C12	C16	109.440
C12	C16	H13	110.458	C12	C16	H14	111.473
C12	C16	H15	111.473	H13	C16	H14	107.712
H13	C16	H15	107.712	H14	C16	H15	107.844

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

using model chemistry: B3LYP/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	ESP
1	H	0.109	0.160
2	H	0.102	0.167
3	C	-0.296	-0.416
4	H	0.103	0.126
5	C	-0.043	-0.067
6	H	0.101	0.136
7	C	-0.091	-0.110
8	H	0.102	0.110
9	C	-0.130	-0.240
10	H	0.091	-0.009
11	H	0.091	-0.009
12	C	-0.122	0.214
13	H	0.099	0.043
14	H	0.098	0.049
15	H	0.098	0.049
16	C	-0.311	-0.202

	x	y	z	Total
	-0.158	-0.775	0.000	0.791
CHELPG
AIM
ESP	-0.136	-0.745	0.000	0.757

	x	y	z
x	10.442	1.676	0.000
y	1.676	17.325	0.000
z	0.000	0.000	7.009

<r²>	249.551
(<r²>)^1/2	15.797

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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