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	hartrees
Energy at 0K	-234.634689
Energy at 298.15K	-234.644518
Nuclear repulsion energy	212.009834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3137	14.27
2	A'	3153	3059	20.80
3	A'	3141	3046	3.01
4	A'	3131	3037	15.36
5	A'	3121	3027	15.74
6	A'	3106	3013	32.47
7	A'	3033	2942	20.70
8	A'	2994	2904	36.33
9	A'	1725	1674	23.08
10	A'	1674	1624	4.07
11	A'	1481	1437	3.39
12	A'	1444	1400	4.05
13	A'	1436	1393	4.31
14	A'	1402	1360	4.89
15	A'	1369	1328	16.59
16	A'	1328	1288	4.49
17	A'	1310	1271	0.66
18	A'	1279	1240	0.10
19	A'	1197	1161	4.38
20	A'	1099	1066	4.79
21	A'	1038	1007	3.63
22	A'	954	925	1.23
23	A'	894	867	3.03
24	A'	570	553	2.99
25	A'	470	456	0.40
26	A'	308	299	0.69
27	A'	151	146	0.72
28	A"	3104	3011	30.30
29	A"	3012	2921	20.03
30	A"	1470	1426	5.38
31	A"	1279	1241	0.12
32	A"	1093	1060	1.09
33	A"	1049	1017	29.44
34	A"	987	957	5.64
35	A"	918	891	29.02
36	A"	876	850	1.33
37	A"	764	741	6.71
38	A"	639	620	0.56
39	A"	309	300	1.34
40	A"	239	232	0.39
41	A"	164	159	0.74
42	A"	118	114	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-0.087	3.986	0.000
H2	1.414	2.879	0.000
C3	0.324	2.974	0.000
H4	-1.561	2.031	0.000
C5	-0.473	1.892	0.000
H6	1.087	0.375	0.000
C7	0.000	0.514	0.000
H8	-1.899	-0.378	0.000
C9	-0.815	-0.557	0.000
H10	-0.877	-2.496	0.875
H11	-0.877	-2.496	-0.875
C12	-0.407	-2.005	0.000
H13	1.286	-3.371	0.000
H14	1.586	-1.860	-0.890
H15	1.586	-1.860	0.890
C16	1.095	-2.286	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8652	1.0919	2.4483	2.1289	3.7973	3.4732	4.7251	4.6015	6.5887	6.5887	5.9998	7.4842	6.1457	6.1457	6.3829
H2	1.8652		1.0943	3.0934	2.1290	2.5254	2.7553	4.6454	4.0960	5.9081	5.9081	5.2126	6.2512	4.8249	4.8249	5.1752
C3	1.0919	1.0943		2.1077	1.3436	2.7093	2.4816	4.0221	3.7110	5.6689	5.6689	5.0330	6.4180	5.0752	5.0752	5.3171
H4	2.4483	3.0934	2.1077		1.0971	3.1233	2.1769	2.4327	2.6940	4.6619	4.6619	4.1981	6.1067	5.0832	5.0832	5.0692
C5	2.1289	2.1290	1.3436	1.0971		2.1761	1.4572	2.6809	2.4737	4.4933	4.4933	3.8981	5.5496	4.3717	4.3717	4.4632
H6	3.7973	2.5254	2.7093	3.1233	2.1761		1.0956	3.0787	2.1180	3.5866	3.5866	2.8101	3.7511	2.4568	2.4568	2.6612
C7	3.4732	2.7553	2.4816	2.1769	1.4572	1.0956		2.0977	1.3462	3.2552	3.2552	2.5519	4.0924	2.9906	2.9906	3.0069
H8	4.7251	4.6454	4.0221	2.4327	2.6809	3.0787	2.0977		1.0983	2.5094	2.5094	2.2071	4.3706	3.8899	3.8899	3.5502
C9	4.6015	4.0960	3.7110	2.6940	2.4737	2.1180	1.3462	1.0983		2.1280	2.1280	1.5040	3.5117	2.8730	2.8730	2.5764
H10	6.5887	5.9081	5.6689	4.6619	4.4933	3.5866	3.2552	2.5094	2.1280		1.7498	1.1076	2.4918	3.0959	2.5436	2.1673
H11	6.5887	5.9081	5.6689	4.6619	4.4933	3.5866	3.2552	2.5094	2.1280	1.7498		1.1076	2.4918	2.5436	3.0959	2.1673
C12	5.9998	5.2126	5.0330	4.1981	3.8981	2.8101	2.5519	2.2071	1.5040	1.1076	1.1076		2.1758	2.1879	2.1879	1.5285
H13	7.4842	6.2512	6.4180	6.1067	5.5496	3.7511	4.0924	4.3706	3.5117	2.4918	2.4918	2.1758		1.7790	1.7790	1.1013
H14	6.1457	4.8249	5.0752	5.0832	4.3717	2.4568	2.9906	3.8899	2.8730	3.0959	2.5436	2.1879	1.7790		1.7801	1.1023
H15	6.1457	4.8249	5.0752	5.0832	4.3717	2.4568	2.9906	3.8899	2.8730	2.5436	3.0959	2.1879	1.7790	1.7801		1.1023
C16	6.3829	5.1752	5.3171	5.0692	4.4632	2.6612	3.0069	3.5502	2.5764	2.1673	2.1673	1.5285	1.1013	1.1023	1.1023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.112	H1	C3	C5	121.538
H2	C3	C5	121.350	C3	C5	H4	119.089
C3	C5	C7	124.710	H4	C5	C7	116.201
C5	C7	H6	116.232	C5	C7	C9	123.807
H6	C7	C9	119.960	C7	C9	H8	117.854
C7	C9	C12	127.012	H8	C9	C12	115.133
C9	C12	H10	108.180	C9	C12	H11	108.180
C9	C12	C16	116.329	H10	C12	H11	104.344
H10	C12	C16	109.563	H11	C12	C16	109.563
C12	C16	H13	110.609	C12	C16	H14	111.510
C12	C16	H15	111.510	H13	C16	H14	107.668
H13	C16	H15	107.668	H14	C16	H15	107.697

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

using model chemistry: B3LYP/cc-pVDZ

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	0.013
2	H	0.005
3	C	0.016
4	H	-0.032
5	C	-0.023
6	H	-0.036
7	C	0.032
8	H	-0.028
9	C	-0.044
10	H	0.025
11	H	0.025
12	C	-0.007
13	H	0.015
14	H	0.029
15	H	0.029
16	C	-0.021

	x	y	z	Total
	-0.141	-0.760	0.000	0.773
CHELPG
AIM
ESP

	x	y	z
x	9.973	1.761	0.000
y	1.761	16.745	0.000
z	0.000	0.000	5.797

<r²>	251.376
(<r²>)^1/2	15.855

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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