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	hartrees
Energy at 0K	-234.626921
Energy at 298.15K	-234.636643
HF Energy	-234.626921
Nuclear repulsion energy	211.725895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3106	9.76
2	A	3149	3026	1.46
3	A	3133	3010	42.01
4	A	3087	2966	25.51
5	A	3013	2895	11.03
6	A	1728	1661	4.68
7	A	1493	1434	2.26
8	A	1461	1404	1.61
9	A	1373	1320	0.50
10	A	1329	1277	1.23
11	A	1246	1197	0.15
12	A	1094	1051	0.03
13	A	1037	996	3.27
14	A	1027	987	5.08
15	A	953	916	1.12
16	A	941	904	14.92
17	A	788	757	0.42
18	A	634	609	5.81
19	A	416	400	0.00
20	A	348	335	0.06
21	A	99	95	0.03
22	A	74	71	0.03
23	B	3233	3106	31.82
24	B	3149	3026	9.75
25	B	3132	3009	15.87
26	B	3071	2950	8.16
27	B	3016	2898	42.01
28	B	1731	1664	14.20
29	B	1507	1448	4.82
30	B	1464	1407	0.13
31	B	1335	1282	0.59
32	B	1316	1264	0.17
33	B	1278	1228	5.81
34	B	1183	1136	1.90
35	B	1038	998	16.83
36	B	965	927	4.30
37	B	942	905	56.05
38	B	934	897	0.05
39	B	664	638	15.45
40	B	437	420	2.04
41	B	218	210	0.18
42	B	115	110	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.292
C2	0.422	-0.648	-0.292
C3	0.422	1.892	-0.337
C4	-0.422	-1.892	-0.337
C5	0.438	2.844	0.594
C6	-0.438	-2.844	0.594
H7	-1.090	0.629	-1.166
H8	-1.067	0.663	0.594
H9	1.090	-0.629	-1.166
H10	1.067	-0.663	0.594
H11	1.073	1.991	-1.208
H12	-1.073	-1.991	-1.208
H13	1.075	3.720	0.508
H14	-0.191	2.786	1.480
H15	-1.075	-3.720	0.508
H16	0.191	-2.786	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5467	1.5042	2.5397	2.5202	3.6030	1.1001	1.0961	2.1635	2.1730	2.2089	2.8682	3.5099	2.7866	4.4878	3.9124
C2	1.5467		2.5397	1.5042	3.6030	2.5202	2.1635	2.1730	1.1001	1.0961	2.8682	2.2089	4.4878	3.9124	3.5099	2.7866
C3	1.5042	2.5397		3.8762	1.3327	4.9028	2.1375	2.1435	2.7359	2.7944	1.0914	4.2509	2.1171	2.1160	5.8687	5.0233
C4	2.5397	1.5042	3.8762		4.9028	1.3327	2.7359	2.7944	2.1375	2.1435	4.2509	1.0914	5.8687	5.0233	2.1171	2.1160
C5	2.5202	3.6030	1.3327	4.9028		5.7559	3.2162	2.6501	3.9483	3.5635	2.0926	5.3773	1.0861	1.0876	6.7368	5.7049
C6	3.6030	2.5202	4.9028	1.3327	5.7559		3.9483	3.5635	3.2162	2.6501	5.3773	2.0926	6.7368	5.7049	1.0861	1.0876
H7	1.1001	2.1635	2.1375	2.7359	3.2162	3.9483		1.7613	2.5162	3.0692	2.5564	2.6205	4.1284	3.5304	4.6597	4.5059
H8	1.0961	2.1730	2.1435	2.7944	2.6501	3.5635	1.7613		3.0692	2.5123	3.0968	3.2083	3.7334	2.4613	4.3836	3.7765
H9	2.1635	1.1001	2.7359	2.1375	3.9483	3.2162	2.5162	3.0692		1.7613	2.6205	2.5564	4.6597	4.5059	4.1284	3.5304
H10	2.1730	1.0961	2.7944	2.1435	3.5635	2.6501	3.0692	2.5123	1.7613		3.2083	3.0968	4.3836	3.7765	3.7334	2.4613
H11	2.2089	2.8682	1.0914	4.2509	2.0926	5.3773	2.5564	3.0968	2.6205	3.2083		4.5239	2.4352	3.0744	6.3382	5.5519
H12	2.8682	2.2089	4.2509	1.0914	5.3773	2.0926	2.6205	3.2083	2.5564	3.0968	4.5239		6.3382	5.5519	2.4352	3.0744
H13	3.5099	4.4878	2.1171	5.8687	1.0861	6.7368	4.1284	3.7334	4.6597	4.3836	2.4352	6.3382		1.8493	7.7439	6.6370
H14	2.7866	3.9124	2.1160	5.0233	1.0876	5.7049	3.5304	2.4613	4.5059	3.7765	3.0744	5.5519	1.8493		6.6370	5.5850
H15	4.4878	3.5099	5.8687	2.1171	6.7368	1.0861	4.6597	4.3836	4.1284	3.7334	6.3382	2.4352	7.7439	6.6370		1.8493
H16	3.9124	2.7866	5.0233	2.1160	5.7049	1.0876	4.5059	3.7765	3.5304	2.4613	5.5519	3.0744	6.6370	5.5850	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.695	C1	C2	H9	108.475
C1	C2	H10	109.442	C1	C3	C5	125.234
C1	C3	H11	115.732	C2	C1	C3	112.695
C2	C1	H7	108.475	C2	C1	H8	109.442
C2	C4	C6	125.234	C2	C4	H12	115.732
C3	C1	H7	109.344	C3	C1	H8	110.050
C3	C5	H13	121.825	C3	C5	H14	121.587
C4	C2	H9	109.344	C4	C2	H10	110.050
C4	C6	H15	121.825	C4	C6	H16	121.587
C5	C3	H11	119.030	C6	C4	H12	119.030
H7	C1	H8	106.641	H9	C2	H10	106.641
H13	C5	H14	116.588	H15	C6	H16	116.588

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

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	C	-0.211
2	C	-0.211
3	C	-0.022
4	C	-0.022
5	C	-0.243
6	C	-0.243
7	H	0.103
8	H	0.104
9	H	0.103
10	H	0.104
11	H	0.081
12	H	0.081
13	H	0.096
14	H	0.092
15	H	0.096
16	H	0.092

	x	y	z	Total
	0.000	0.000	-0.258	0.258
CHELPG
AIM
ESP

	x	y	z
x	6.886	1.701	0.000
y	1.701	12.621	0.000
z	0.000	0.000	8.883

<r²>	255.500
(<r²>)^1/2	15.984

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)