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	hartrees
Energy at 0K	-234.624859
Energy at 298.15K	-234.634630
Nuclear repulsion energy	212.413810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3108	18.63
2	A'	3166	3033	25.47
3	A'	3162	3029	5.16
4	A'	3145	3013	16.58
5	A'	3133	3002	18.10
6	A'	3121	2990	36.71
7	A'	3051	2923	20.63
8	A'	3007	2880	38.16
9	A'	1737	1664	19.55
10	A'	1689	1618	3.14
11	A'	1539	1474	4.25
12	A'	1505	1442	3.02
13	A'	1475	1413	1.39
14	A'	1441	1380	4.64
15	A'	1398	1339	20.41
16	A'	1354	1297	3.81
17	A'	1334	1278	0.73
18	A'	1306	1251	0.15
19	A'	1211	1160	4.61
20	A'	1101	1055	3.15
21	A'	1051	1007	3.11
22	A'	963	922	1.13
23	A'	895	857	2.17
24	A'	571	547	2.92
25	A'	469	450	0.39
26	A'	309	296	0.60
27	A'	150	143	0.68
28	A"	3117	2986	35.07
29	A"	3024	2897	23.28
30	A"	1529	1465	5.64
31	A"	1303	1248	0.10
32	A"	1115	1068	1.07
33	A"	1057	1012	30.95
34	A"	993	951	4.63
35	A"	918	879	36.98
36	A"	875	839	1.33
37	A"	773	741	6.59
38	A"	639	612	0.55
39	A"	305	292	1.56
40	A"	234	224	0.32
41	A"	160	153	0.74
42	A"	112	108	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.066	3.978	0.000
H2	1.417	2.872	0.000
C3	0.333	2.968	0.000
H4	-1.549	2.034	0.000
C5	-0.467	1.892	0.000
H6	1.080	0.370	0.000
C7	0.000	0.512	0.000
H8	-1.895	-0.374	0.000
C9	-0.818	-0.554	0.000
H10	-0.878	-2.493	0.872
H11	-0.878	-2.493	-0.872
C12	-0.415	-2.004	0.000
H13	1.281	-3.362	0.000
H14	1.575	-1.858	-0.886
H15	1.575	-1.858	0.886
C16	1.090	-2.283	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8496	1.0858	2.4450	2.1241	3.7857	3.4662	4.7200	4.5935	6.5794	6.5794	5.9919	7.4620	6.1260	6.1260	6.3669
H2	1.8496		1.0879	3.0818	2.1237	2.5249	2.7525	4.6369	4.0902	5.8998	5.8998	5.2087	6.2352	4.8143	4.8143	5.1657
C3	1.0858	1.0879		2.1010	1.3410	2.7035	2.4783	4.0161	3.7050	5.6610	5.6610	5.0278	6.4002	5.0608	5.0608	5.3055
H4	2.4450	3.0818	2.1010		1.0908	3.1113	2.1712	2.4320	2.6888	4.6584	4.6584	4.1939	6.0924	5.0680	5.0680	5.0596
C5	2.1241	2.1237	1.3410	1.0908		2.1706	1.4567	2.6777	2.4707	4.4895	4.4895	3.8962	5.5368	4.3604	4.3604	4.4561
H6	3.7857	2.5249	2.7035	3.1113	2.1706		1.0895	3.0664	2.1107	3.5760	3.5760	2.8052	3.7368	2.4474	2.4474	2.6530
C7	3.4662	2.7525	2.4783	2.1712	1.4567	1.0895		2.0916	1.3435	3.2498	3.2498	2.5501	4.0801	2.9800	2.9800	3.0004
H8	4.7200	4.6369	4.0161	2.4320	2.6777	3.0664	2.0916		1.0920	2.5072	2.5072	2.2019	4.3605	3.8764	3.8764	3.5434
C9	4.5935	4.0902	3.7050	2.6888	2.4707	2.1107	1.3435	1.0920		2.1269	2.1269	1.5051	3.5056	2.8653	2.8653	2.5751
H10	6.5794	5.8998	5.6610	4.6584	4.4895	3.5760	3.2498	2.5072	2.1269		1.7432	1.1014	2.4848	3.0836	2.5339	2.1623
H11	6.5794	5.8998	5.6610	4.6584	4.4895	3.5760	3.2498	2.5072	2.1269	1.7432		1.1014	2.4848	2.5339	3.0836	2.1623
C12	5.9919	5.2087	5.0278	4.1939	3.8962	2.8052	2.5501	2.2019	1.5051	1.1014	1.1014		2.1723	2.1830	2.1830	1.5305
H13	7.4620	6.2352	6.4002	6.0924	5.5368	3.7368	4.0801	4.3605	3.5056	2.4848	2.4848	2.1723		1.7702	1.7702	1.0952
H14	6.1260	4.8143	5.0608	5.0680	4.3604	2.4474	2.9800	3.8764	2.8653	3.0836	2.5339	2.1830	1.7702		1.7712	1.0959
H15	6.1260	4.8143	5.0608	5.0680	4.3604	2.4474	2.9800	3.8764	2.8653	2.5339	3.0836	2.1830	1.7702	1.7712		1.0959
C16	6.3669	5.1657	5.3055	5.0596	4.4561	2.6530	3.0004	3.5434	2.5751	2.1623	2.1623	1.5305	1.0952	1.0959	1.0959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.617	H1	C3	C5	121.799
H2	C3	C5	121.583	C3	C5	H4	119.168
C3	C5	C7	124.652	H4	C5	C7	116.179
C5	C7	H6	116.221	C5	C7	C9	123.794
H6	C7	C9	119.985	C7	C9	H8	117.997
C7	C9	C12	126.972	H8	C9	C12	115.031
C9	C12	H10	108.376	C9	C12	H11	108.376
C9	C12	C16	116.048	H10	C12	H11	104.619
H10	C12	C16	109.403	H11	C12	C16	109.403
C12	C16	H13	110.561	C12	C16	H14	111.367
C12	C16	H15	111.367	H13	C16	H14	107.783
H13	C16	H15	107.783	H14	C16	H15	107.822

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

using model chemistry: B3LYPultrafine/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	0.140
2	H	0.137
3	C	-0.361
4	H	0.122
5	C	-0.058
6	H	0.122
7	C	-0.101
8	H	0.121
9	C	-0.122
10	H	0.148
11	H	0.148
12	C	-0.293
13	H	0.145
14	H	0.151
15	H	0.151
16	C	-0.449

	x	y	z	Total
	-0.143	-0.674	0.000	0.689
CHELPG
AIM
ESP

	x	y	z
x	9.304	1.800	0.000
y	1.800	15.884	0.000
z	0.000	0.000	5.211

<r²>	250.269
(<r²>)^1/2	15.820

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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