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	hartrees
Energy at 0K	-234.722561
Energy at 298.15K	-234.732392
HF Energy	-234.722561
Nuclear repulsion energy	213.149603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3104	13.02
2	A'	3149	3031	21.18
3	A'	3139	3022	3.51
4	A'	3129	3012	10.70
5	A'	3118	3001	15.56
6	A'	3098	2982	33.26
7	A'	3034	2921	21.55
8	A'	2995	2883	31.74
9	A'	1713	1649	26.67
10	A'	1666	1604	7.62
11	A'	1510	1453	5.09
12	A'	1474	1419	6.72
13	A'	1459	1405	3.15
14	A'	1418	1365	5.28
15	A'	1385	1333	13.59
16	A'	1345	1294	4.59
17	A'	1323	1274	0.23
18	A'	1299	1250	0.25
19	A'	1200	1155	4.92
20	A'	1092	1051	3.17
21	A'	1045	1006	3.90
22	A'	958	922	0.80
23	A'	887	854	3.33
24	A'	572	551	3.05
25	A'	473	455	0.40
26	A'	309	297	0.77
27	A'	151	145	0.72
28	A"	3094	2978	29.98
29	A"	3006	2894	15.00
30	A"	1501	1445	7.43
31	A"	1293	1244	0.25
32	A"	1107	1066	1.32
33	A"	1051	1011	40.80
34	A"	991	954	10.00
35	A"	934	899	37.25
36	A"	887	853	2.42
37	A"	770	741	7.20
38	A"	642	618	1.77
39	A"	303	292	1.59
40	A"	235	226	0.20
41	A"	164	158	1.23
42	A"	117	113	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	-0.096	3.964	0.000
H2	1.390	2.871	0.000
C3	0.311	2.963	0.000
H4	-1.555	2.021	0.000
C5	-0.478	1.886	0.000
H6	1.076	0.383	0.000
C7	0.000	0.515	0.000
H8	-1.879	-0.372	0.000
C9	-0.807	-0.551	0.000
H10	-0.865	-2.481	0.867
H11	-0.865	-2.481	-0.867
C12	-0.401	-1.997	0.000
H13	1.282	-3.359	0.000
H14	1.585	-1.866	-0.882
H15	1.585	-1.866	0.882
C16	1.099	-2.285	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8445	1.0810	2.4303	2.1131	3.7684	3.4503	4.6885	4.5712	6.5488	6.5488	5.9685	7.4522	6.1315	6.1315	6.3621
H2	1.8445		1.0831	3.0659	2.1123	2.5087	2.7358	4.6052	4.0674	5.8726	5.8726	5.1871	6.2319	4.8228	4.8228	5.1644
C3	1.0810	1.0831		2.0904	1.3349	2.6911	2.4671	3.9894	3.6875	5.6364	5.6364	5.0100	6.3963	5.0713	5.0713	5.3062
H4	2.4303	3.0659	2.0904		1.0857	3.0998	2.1649	2.4147	2.6790	4.6368	4.6368	4.1802	6.0830	5.0746	5.0746	5.0581
C5	2.1131	2.1123	1.3349	1.0857		2.1622	1.4517	2.6572	2.4593	4.4691	4.4691	3.8832	5.5329	4.3718	4.3718	4.4588
H6	3.7684	2.5087	2.6911	3.0998	2.1622		1.0841	3.0499	2.1019	3.5664	3.5664	2.8002	3.7478	2.4685	2.4685	2.6674
C7	3.4503	2.7358	2.4671	2.1649	1.4517	1.0841		2.0781	1.3375	3.2370	3.2370	2.5436	4.0814	2.9936	2.9936	3.0078
H8	4.6885	4.6052	3.9894	2.4147	2.6572	3.0499	2.0781		1.0870	2.4961	2.4961	2.1966	4.3498	3.8748	3.8748	3.5394
C9	4.5712	4.0674	3.6875	2.6790	2.4593	2.1019	1.3375	1.0870		2.1165	2.1165	1.5013	3.5002	2.8689	2.8689	2.5762
H10	6.5488	5.8726	5.6364	4.6368	4.4691	3.5664	3.2370	2.4961	2.1165		1.7342	1.0963	2.4763	3.0725	2.5261	2.1553
H11	6.5488	5.8726	5.6364	4.6368	4.4691	3.5664	3.2370	2.4961	2.1165	1.7342		1.0963	2.4763	2.5261	3.0725	2.1553
C12	5.9685	5.1871	5.0100	4.1802	3.8832	2.8002	2.5436	2.1966	1.5013	1.0963	1.0963		2.1657	2.1772	2.1772	1.5270
H13	7.4522	6.2319	6.3963	6.0830	5.5329	3.7478	4.0814	4.3498	3.5002	2.4763	2.4763	2.1657		1.7608	1.7608	1.0903
H14	6.1315	4.8228	5.0713	5.0746	4.3718	2.4685	2.9936	3.8748	2.8689	3.0725	2.5261	2.1772	1.7608		1.7639	1.0909
H15	6.1315	4.8228	5.0713	5.0746	4.3718	2.4685	2.9936	3.8748	2.8689	2.5261	3.0725	2.1772	1.7608	1.7639		1.0909
C16	6.3621	5.1644	5.3062	5.0581	4.4588	2.6674	3.0078	3.5394	2.5762	2.1553	2.1553	1.5270	1.0903	1.0909	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.930	H1	C3	C5	121.664
H2	C3	C5	121.406	C3	C5	H4	119.083
C3	C5	C7	124.536	H4	C5	C7	116.380
C5	C7	H6	116.259	C5	C7	C9	123.652
H6	C7	C9	120.089	C7	C9	H8	117.615
C7	C9	C12	127.182	H8	C9	C12	115.203
C9	C12	H10	108.127	C9	C12	H11	108.127
C9	C12	C16	116.578	H10	C12	H11	104.549
H10	C12	C16	109.390	H11	C12	C16	109.390
C12	C16	H13	110.566	C12	C16	H14	111.448
C12	C16	H15	111.448	H13	C16	H14	107.656
H13	C16	H15	107.656	H14	C16	H15	107.897

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

using model chemistry: B3LYP/Def2TZVPP

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	0.102
2	H	0.084
3	C	-0.228
4	H	0.086
5	C	-0.093
6	H	0.074
7	C	-0.056
8	H	0.084
9	C	-0.128
10	H	0.065
11	H	0.065
12	C	-0.039
13	H	0.084
14	H	0.083
15	H	0.083
16	C	-0.268

	x	y	z	Total
	-0.157	-0.802	0.000	0.817
CHELPG
AIM
ESP

	x	y	z
x	10.583	1.715	0.000
y	1.715	17.572	0.000
z	0.000	0.000	7.619

<r²>	249.673
(<r²>)^1/2	15.801

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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