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	hartrees
Energy at 0K	-234.676441
Energy at 298.15K	-234.686254
Nuclear repulsion energy	212.661824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3109	22.76
2	A'	3143	3037	29.44
3	A'	3134	3028	6.22
4	A'	3124	3018	17.97
5	A'	3112	3007	18.98
6	A'	3098	2993	43.30
7	A'	3035	2932	24.56
8	A'	2997	2896	39.40
9	A'	1721	1663	22.12
10	A'	1672	1616	5.30
11	A'	1528	1476	6.12
12	A'	1490	1440	6.25
13	A'	1464	1415	2.97
14	A'	1428	1380	7.35
15	A'	1391	1344	14.15
16	A'	1350	1304	4.60
17	A'	1327	1282	0.42
18	A'	1304	1260	0.41
19	A'	1204	1163	5.34
20	A'	1095	1058	2.84
21	A'	1049	1014	3.34
22	A'	960	928	1.27
23	A'	889	859	2.87
24	A'	572	552	2.96
25	A'	472	457	0.36
26	A'	310	300	0.67
27	A'	151	146	0.67
28	A"	3095	2991	42.03
29	A"	3008	2906	22.64
30	A"	1521	1469	8.56
31	A"	1303	1259	0.16
32	A"	1111	1074	1.05
33	A"	1046	1011	45.97
34	A"	983	950	7.85
35	A"	913	882	42.02
36	A"	875	846	2.71
37	A"	770	744	8.01
38	A"	636	614	1.58
39	A"	306	296	1.63
40	A"	239	231	0.55
41	A"	161	155	1.21
42	A"	115	111	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-0.066	3.974	0.000
H2	1.417	2.872	0.000
C3	0.334	2.966	0.000
H4	-1.544	2.037	0.000
C5	-0.464	1.892	0.000
H6	1.079	0.370	0.000
C7	0.000	0.513	0.000
H8	-1.891	-0.370	0.000
C9	-0.815	-0.550	0.000
H10	-0.882	-2.485	0.869
H11	-0.882	-2.485	-0.869
C12	-0.416	-1.999	0.000
H13	1.268	-3.367	0.000
H14	1.576	-1.871	-0.883
H15	1.576	-1.871	0.883
C16	1.085	-2.289	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8466	1.0842	2.4358	2.1192	3.7812	3.4609	4.7118	4.5854	6.5680	6.5680	5.9830	7.4604	6.1352	6.1352	6.3677
H2	1.8466		1.0865	3.0756	2.1204	2.5251	2.7516	4.6318	4.0857	5.8941	5.8941	5.2047	6.2407	4.8280	4.8280	5.1722
C3	1.0842	1.0865		2.0946	1.3376	2.7007	2.4751	4.0100	3.6990	5.6523	5.6523	5.0213	6.4010	5.0717	5.0717	5.3084
H4	2.4358	3.0756	2.0946		1.0897	3.1079	2.1692	2.4327	2.6882	4.6528	4.6528	4.1912	6.0917	5.0785	5.0785	5.0626
C5	2.1192	2.1204	1.3376	1.0897		2.1673	1.4546	2.6750	2.4674	4.4824	4.4824	3.8916	5.5365	4.3709	4.3709	4.4589
H6	3.7812	2.5251	2.7007	3.1079	2.1673		1.0885	3.0607	2.1056	3.5709	3.5709	2.8011	3.7413	2.4599	2.4599	2.6591
C7	3.4609	2.7516	2.4751	2.1692	1.4546	1.0885		2.0872	1.3399	3.2441	3.2441	2.5467	4.0819	2.9919	2.9919	3.0053
H8	4.7118	4.6318	4.0100	2.4327	2.6750	3.0607	2.0872		1.0908	2.4992	2.4992	2.1975	4.3539	3.8797	3.8797	3.5409
C9	4.5854	4.0857	3.6990	2.6882	2.4674	2.1056	1.3399	1.0908		2.1222	2.1222	1.5030	3.5031	2.8710	2.8710	2.5757
H10	6.5680	5.8941	5.6523	4.6528	4.4824	3.5709	3.2441	2.4992	2.1222		1.7372	1.0991	2.4804	3.0799	2.5331	2.1589
H11	6.5680	5.8941	5.6523	4.6528	4.4824	3.5709	3.2441	2.4992	2.1222	1.7372		1.0991	2.4804	2.5331	3.0799	2.1589
C12	5.9830	5.2047	5.0213	4.1912	3.8916	2.8011	2.5467	2.1975	1.5030	1.0991	1.0991		2.1691	2.1824	2.1824	1.5285
H13	7.4604	6.2407	6.4010	6.0917	5.5365	3.7413	4.0819	4.3539	3.5031	2.4804	2.4804	2.1691		1.7636	1.7636	1.0928
H14	6.1352	4.8280	5.0717	5.0785	4.3709	2.4599	2.9919	3.8797	2.8710	3.0799	2.5331	2.1824	1.7636		1.7667	1.0935
H15	6.1352	4.8280	5.0717	5.0785	4.3709	2.4599	2.9919	3.8797	2.8710	2.5331	3.0799	2.1824	1.7636	1.7667		1.0935
C16	6.3677	5.1722	5.3084	5.0626	4.4589	2.6591	3.0053	3.5409	2.5757	2.1589	2.1589	1.5285	1.0928	1.0935	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.576	H1	C3	C5	121.750
H2	C3	C5	121.674	C3	C5	H4	118.947
C3	C5	C7	124.801	H4	C5	C7	116.252
C5	C7	H6	116.165	C5	C7	C9	123.949
H6	C7	C9	119.886	C7	C9	H8	117.974
C7	C9	C12	127.130	H8	C9	C12	114.896
C9	C12	H10	108.290	C9	C12	H11	108.290
C9	C12	C16	116.345	H10	C12	H11	104.427
H10	C12	C16	109.409	H11	C12	C16	109.409
C12	C16	H13	110.579	C12	C16	H14	111.605
C12	C16	H15	111.605	H13	C16	H14	107.544
H13	C16	H15	107.544	H14	C16	H15	107.772

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

using model chemistry: B3LYP/6-311G*

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	0.203	0.176
2	H	0.197	0.182
3	C	-0.440	-0.453
4	H	0.183	0.139
5	C	-0.156	-0.069
6	H	0.189	0.155
7	C	-0.182	-0.132
8	H	0.184	0.120
9	C	-0.183	-0.257
10	H	0.212	-0.009
11	H	0.212	-0.009
12	C	-0.409	0.230
13	H	0.211	0.055
14	H	0.213	0.058
15	H	0.213	0.058
16	C	-0.648	-0.245

	x	y	z	Total
	-0.169	-0.698	0.000	0.718
CHELPG
AIM
ESP	-0.145	-0.666	0.000	0.682

	x	y	z
x	9.900	1.841	0.000
y	1.841	16.607	0.000
z	0.000	0.000	6.136

<r²>	250.613
(<r²>)^1/2	15.831

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

using model chemistry: B3LYP/6-311G*

States and conformations

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