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	hartrees
Energy at 0K	-234.344074
Energy at 298.15K	-234.353886
Nuclear repulsion energy	213.190065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3115	14.85
2	A'	3189	3032	22.31
3	A'	3187	3031	5.71
4	A'	3172	3017	12.12
5	A'	3162	3007	18.30
6	A'	3156	3001	31.11
7	A'	3074	2923	19.43
8	A'	3035	2886	33.62
9	A'	1760	1674	20.47
10	A'	1706	1623	3.61
11	A'	1536	1461	5.44
12	A'	1499	1426	5.01
13	A'	1473	1401	2.16
14	A'	1439	1368	7.95
15	A'	1398	1329	14.93
16	A'	1353	1287	4.07
17	A'	1335	1269	0.65
18	A'	1303	1239	0.18
19	A'	1221	1161	4.67
20	A'	1120	1065	4.82
21	A'	1051	1000	3.16
22	A'	966	918	2.13
23	A'	913	868	2.48
24	A'	572	544	3.41
25	A'	471	448	0.38
26	A'	309	294	0.53
27	A'	151	143	0.72
28	A"	3150	2996	29.07
29	A"	3060	2910	18.52
30	A"	1526	1451	7.44
31	A"	1303	1239	0.06
32	A"	1112	1058	1.23
33	A"	1059	1007	36.97
34	A"	994	946	6.20
35	A"	924	879	41.51
36	A"	879	836	1.51
37	A"	772	734	8.19
38	A"	640	608	0.62
39	A"	310	295	1.76
40	A"	241	229	0.40
41	A"	161	154	0.93
42	A"	117	111	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	-0.045	3.832	0.000
H2	1.363	2.740	0.000
C3	0.339	2.871	0.000
H4	-1.505	1.966	0.000
C5	-0.481	1.808	0.000
H6	1.022	0.361	0.000
C7	0.000	0.511	0.000
H8	-1.849	-0.353	0.000
C9	-0.830	-0.543	0.000
H10	-0.839	-2.448	0.877
H11	-0.839	-2.448	-0.877
C12	-0.414	-1.954	0.000
H13	1.312	-3.255	0.000
H14	1.550	-1.728	-0.875
H15	1.550	-1.728	0.875
C16	1.099	-2.183	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7819	1.0351	2.3697	2.0711	3.6315	3.3214	4.5581	4.4455	6.3908	6.3908	5.7985	7.2161	5.8508	5.8508	6.1228
H2	1.7819		1.0327	2.9709	2.0664	2.4036	2.6128	4.4598	3.9486	5.7039	5.7039	5.0197	5.9954	4.5575	4.5575	4.9300
C3	1.0351	1.0327		2.0540	1.3426	2.6013	2.3840	3.8967	3.6089	5.5179	5.5179	4.8838	6.2028	4.8362	4.8362	5.1106
H4	2.3697	2.9709	2.0540		1.0364	2.9935	2.0932	2.3448	2.5986	4.5494	4.5494	4.0695	5.9326	4.8732	4.8732	4.8983
C5	2.0711	2.0664	1.3426	1.0364		2.0858	1.3827	2.5578	2.3767	4.3598	4.3598	3.7627	5.3708	4.1706	4.1706	4.2917
H6	3.6315	2.4036	2.6013	2.9935	2.0858		1.0328	2.9585	2.0608	3.4814	3.4814	2.7243	3.6276	2.3262	2.3262	2.5449
C7	3.3214	2.6128	2.3840	2.0932	1.3827	1.0328		2.0414	1.3420	3.1983	3.1983	2.5002	3.9883	2.8609	2.8609	2.9095
H8	4.5581	4.4598	3.8967	2.3448	2.5578	2.9585	2.0414		1.0368	2.4855	2.4855	2.1504	4.2911	3.7697	3.7697	3.4696
C9	4.4455	3.9486	3.6089	2.5986	2.3767	2.0608	1.3420	1.0368		2.0968	2.0968	1.4713	3.4557	2.7989	2.7989	2.5315
H10	6.3908	5.7039	5.5179	4.5494	4.3598	3.4814	3.1983	2.4855	2.0968		1.7534	1.0921	2.4588	3.0482	2.4943	2.1431
H11	6.3908	5.7039	5.5179	4.5494	4.3598	3.4814	3.1983	2.4855	2.0968	1.7534		1.0921	2.4588	2.4943	3.0482	2.1431
C12	5.7985	5.0197	4.8838	4.0695	3.7627	2.7243	2.5002	2.1504	1.4713	1.0921	1.0921		2.1610	2.1616	2.1616	1.5298
H13	7.2161	5.9954	6.2028	5.9326	5.3708	3.6276	3.9883	4.2911	3.4557	2.4588	2.4588	2.1610		1.7756	1.7756	1.0933
H14	5.8508	4.5575	4.8362	4.8732	4.1706	2.3262	2.8609	3.7697	2.7989	3.0482	2.4943	2.1616	1.7756		1.7509	1.0844
H15	5.8508	4.5575	4.8362	4.8732	4.1706	2.3262	2.8609	3.7697	2.7989	2.4943	3.0482	2.1616	1.7756	1.7509		1.0844
C16	6.1228	4.9300	5.1106	4.8983	4.2917	2.5449	2.9095	3.4696	2.5315	2.1431	2.1431	1.5298	1.0933	1.0844	1.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.033	H1	C3	C5	120.618
H2	C3	C5	120.350	C3	C5	H4	118.835
C3	C5	C7	122.025	H4	C5	C7	119.140
C5	C7	H6	118.715	C5	C7	C9	121.446
H6	C7	C9	119.839	C7	C9	H8	117.648
C7	C9	C12	125.359	H8	C9	C12	116.993
C9	C12	H10	108.869	C9	C12	H11	108.869
C9	C12	C16	115.018	H10	C12	H11	106.783
H10	C12	C16	108.497	H11	C12	C16	108.497
C12	C16	H13	109.828	C12	C16	H14	110.398
C12	C16	H15	110.398	H13	C16	H14	109.252
H13	C16	H15	109.252	H14	C16	H15	107.671

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

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	0.168
2	H	0.163
3	C	-0.412
4	H	0.155
5	C	-0.095
6	H	0.154
7	C	-0.135
8	H	0.153
9	C	-0.152
10	H	0.178
11	H	0.178
12	C	-0.357
13	H	0.173
14	H	0.177
15	H	0.177
16	C	-0.526

	x	y	z	Total
	-0.147	-0.691	0.000	0.707
CHELPG
AIM
ESP

	x	y	z
x	9.282	1.811	0.000
y	1.811	15.803	0.000
z	0.000	0.000	5.224

<r²>	247.836
(<r²>)^1/2	15.743

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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