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	hartrees
Energy at 0K	-234.572996
Energy at 298.15K	-234.582879
Nuclear repulsion energy	212.059851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3131	24.39
2	A'	3172	3052	27.75
3	A'	3166	3046	5.36
4	A'	3147	3028	17.62
5	A'	3136	3017	19.93
6	A'	3123	3004	41.58
7	A'	3046	2931	22.53
8	A'	3002	2888	40.21
9	A'	1736	1670	18.91
10	A'	1687	1623	4.07
11	A'	1553	1494	7.38
12	A'	1525	1467	4.55
13	A'	1496	1439	2.30
14	A'	1458	1403	6.46
15	A'	1412	1359	12.92
16	A'	1377	1325	3.98
17	A'	1354	1302	0.39
18	A'	1332	1282	1.48
19	A'	1228	1181	5.86
20	A'	1110	1068	2.37
21	A'	1078	1037	1.66
22	A'	978	941	2.29
23	A'	900	866	2.83
24	A'	582	560	3.30
25	A'	480	462	0.27
26	A'	315	303	0.45
27	A'	153	148	0.59
28	A"	3120	3001	39.63
29	A"	3021	2906	24.65
30	A"	1545	1486	7.28
31	A"	1315	1265	0.04
32	A"	1137	1094	1.08
33	A"	1066	1025	38.18
34	A"	1008	970	14.78
35	A"	957	920	44.53
36	A"	903	868	1.87
37	A"	794	763	9.55
38	A"	650	625	1.03
39	A"	302	290	2.00
40	A"	235	226	0.39
41	A"	162	156	0.86
42	A"	112	108	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	-0.045	3.983	0.000
H2	1.430	2.873	0.000
C3	0.347	2.972	0.000
H4	-1.541	2.041	0.000
C5	-0.460	1.896	0.000
H6	1.079	0.364	0.000
C7	0.000	0.511	0.000
H8	-1.903	-0.373	0.000
C9	-0.826	-0.554	0.000
H10	-0.885	-2.498	0.873
H11	-0.885	-2.498	-0.873
C12	-0.424	-2.008	0.000
H13	1.278	-3.364	0.000
H14	1.569	-1.859	-0.886
H15	1.569	-1.859	0.886
C16	1.085	-2.286	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8462	1.0849	2.4514	2.1284	3.7892	3.4718	4.7356	4.6037	6.5933	6.5933	6.0028	7.4652	6.1249	6.1249	6.3698
H2	1.8462		1.0873	3.0855	2.1282	2.5329	2.7606	4.6521	4.1026	5.9132	5.9132	5.2210	6.2385	4.8156	4.8156	5.1699
C3	1.0849	1.0873		2.1052	1.3454	2.7079	2.4845	4.0309	3.7155	5.6742	5.6742	5.0387	6.4035	5.0604	5.0604	5.3088
H4	2.4514	3.0855	2.1052		1.0906	3.1109	2.1717	2.4413	2.6922	4.6690	4.6690	4.2003	6.0965	5.0664	5.0664	5.0619
C5	2.1284	2.1282	1.3454	1.0906		2.1713	1.4587	2.6882	2.4767	4.4996	4.4996	3.9035	5.5395	4.3586	4.3586	4.4579
H6	3.7892	2.5329	2.7079	3.1109	2.1713		1.0889	3.0713	2.1144	3.5793	3.5793	2.8083	3.7336	2.4427	2.4427	2.6500
C7	3.4718	2.7606	2.4845	2.1717	1.4587	1.0889		2.0981	1.3479	3.2561	3.2561	2.5547	4.0808	2.9772	2.9772	3.0004
H8	4.7356	4.6521	4.0309	2.4413	2.6882	3.0713	2.0981		1.0920	2.5128	2.5128	2.2039	4.3661	3.8785	3.8785	3.5477
C9	4.6037	4.1026	3.7155	2.6922	2.4767	2.1144	1.3479	1.0920		2.1320	2.1320	1.5081	3.5103	2.8673	2.8673	2.5790
H10	6.5933	5.9132	5.6742	4.6690	4.4996	3.5793	3.2561	2.5128	2.1320		1.7467	1.1023	2.4881	3.0863	2.5356	2.1655
H11	6.5933	5.9132	5.6742	4.6690	4.4996	3.5793	3.2561	2.5128	2.1320	1.7467		1.1023	2.4881	2.5356	3.0863	2.1655
C12	6.0028	5.2210	5.0387	4.2003	3.9035	2.8083	2.5547	2.2039	1.5081	1.1023	1.1023		2.1767	2.1865	2.1865	1.5352
H13	7.4652	6.2385	6.4035	6.0965	5.5395	3.7336	4.0808	4.3661	3.5103	2.4881	2.4881	2.1767		1.7709	1.7709	1.0953
H14	6.1249	4.8156	5.0604	5.0664	4.3586	2.4427	2.9772	3.8785	2.8673	3.0863	2.5356	2.1865	1.7709		1.7727	1.0962
H15	6.1249	4.8156	5.0604	5.0664	4.3586	2.4427	2.9772	3.8785	2.8673	2.5356	3.0863	2.1865	1.7709	1.7727		1.0962
C16	6.3698	5.1699	5.3088	5.0619	4.4579	2.6500	3.0004	3.5477	2.5790	2.1655	2.1655	1.5352	1.0953	1.0962	1.0962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.408	H1	C3	C5	121.908
H2	C3	C5	121.685	C3	C5	H4	119.218
C3	C5	C7	124.702	H4	C5	C7	116.080
C5	C7	H6	116.166	C5	C7	C9	123.825
H6	C7	C9	120.009	C7	C9	H8	118.238
C7	C9	C12	126.794	H8	C9	C12	114.968
C9	C12	H10	108.520	C9	C12	H11	108.520
C9	C12	C16	115.862	H10	C12	H11	104.808
H10	C12	C16	109.278	H11	C12	C16	109.278
C12	C16	H13	110.566	C12	C16	H14	111.293
C12	C16	H15	111.293	H13	C16	H14	107.816
H13	C16	H15	107.816	H14	C16	H15	107.905

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

using model chemistry: B3LYP/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	0.124
2	H	0.123
3	C	-0.322
4	H	0.116
5	C	-0.063
6	H	0.118
7	C	-0.092
8	H	0.114
9	C	-0.112
10	H	0.142
11	H	0.142
12	C	-0.295
13	H	0.133
14	H	0.141
15	H	0.141
16	C	-0.409

	x	y	z	Total
	-0.151	-0.703	0.000	0.719
CHELPG
AIM
ESP

	x	y	z
x	9.264	1.954	0.000
y	1.954	15.722	0.000
z	0.000	0.000	4.997

<r²>	251.007
(<r²>)^1/2	15.843

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

using model chemistry: B3LYP/6-31G

States and conformations

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