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	hartrees
Energy at 0K	-234.311450
Energy at 298.15K	-234.321202
HF Energy	-234.311450
Nuclear repulsion energy	212.410631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3112	7.74
2	A	3181	3032	1.16
3	A	3164	3015	38.89
4	A	3121	2974	21.38
5	A	3044	2901	8.91
6	A	1752	1670	5.00
7	A	1504	1434	2.71
8	A	1470	1401	2.44
9	A	1386	1321	0.41
10	A	1335	1272	1.38
11	A	1257	1198	0.19
12	A	1105	1053	0.02
13	A	1061	1011	1.72
14	A	1040	991	8.58
15	A	961	916	0.67
16	A	944	900	18.85
17	A	791	754	0.48
18	A	640	610	7.54
19	A	416	397	0.00
20	A	350	334	0.12
21	A	99	95	0.02
22	A	74	71	0.02
23	B	3266	3112	27.09
24	B	3181	3032	8.78
25	B	3163	3015	14.34
26	B	3104	2958	6.38
27	B	3048	2905	38.67
28	B	1755	1673	15.41
29	B	1518	1447	8.00
30	B	1471	1402	0.08
31	B	1342	1279	0.83
32	B	1325	1263	0.06
33	B	1282	1221	2.54
34	B	1195	1139	2.64
35	B	1042	994	20.25
36	B	974	928	4.67
37	B	948	903	7.97
38	B	945	900	60.41
39	B	667	635	18.78
40	B	438	417	1.77
41	B	217	207	0.21
42	B	115	110	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.643	-0.296
C2	0.421	-0.643	-0.296
C3	0.421	1.880	-0.337
C4	-0.421	-1.880	-0.337
C5	0.435	2.828	0.598
C6	-0.435	-2.828	0.598
H7	-1.089	0.625	-1.171
H8	-1.067	0.656	0.590
H9	1.089	-0.625	-1.171
H10	1.067	-0.656	0.590
H11	1.076	1.981	-1.205
H12	-1.076	-1.981	-1.205
H13	1.075	3.703	0.517
H14	-0.198	2.766	1.480
H15	-1.075	-3.703	0.517
H16	0.198	-2.766	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5378	1.4973	2.5234	2.5114	3.5844	1.1007	1.0968	2.1572	2.1658	2.2043	2.8532	3.5019	2.7766	4.4695	3.8934
C2	1.5378		2.5234	1.4973	3.5844	2.5114	2.1572	2.1658	1.1007	1.0968	2.8532	2.2043	4.4695	3.8934	3.5019	2.7766
C3	1.4973	2.5234		3.8533	1.3312	4.8758	2.1337	2.1383	2.7230	2.7767	1.0919	4.2314	2.1165	2.1142	5.8427	4.9932
C4	2.5234	1.4973	3.8533		4.8758	1.3312	2.7230	2.7767	2.1337	2.1383	4.2314	1.0919	5.8427	4.9932	2.1165	2.1142
C5	2.5114	3.5844	1.3312	4.8758		5.7228	3.2105	2.6408	3.9341	3.5413	2.0919	5.3537	1.0867	1.0884	6.7038	5.6678
C6	3.5844	2.5114	4.8758	1.3312	5.7228		3.9341	3.5413	3.2105	2.6408	5.3537	2.0919	6.7038	5.6678	1.0867	1.0884
H7	1.1007	2.1572	2.1337	2.7230	3.2105	3.9341		1.7621	2.5102	3.0646	2.5550	2.6060	4.1241	3.5222	4.6453	4.4923
H8	1.0968	2.1658	2.1383	2.7767	2.6408	3.5413	1.7621		3.0646	2.5057	3.0937	3.1904	3.7250	2.4484	4.3599	3.7555
H9	2.1572	1.1007	2.7230	2.1337	3.9341	3.2105	2.5102	3.0646		1.7621	2.6060	2.5550	4.6453	4.4923	4.1241	3.5222
H10	2.1658	1.0968	2.7767	2.1383	3.5413	2.6408	3.0646	2.5057	1.7621		3.1904	3.0937	4.3599	3.7555	3.7250	2.4484
H11	2.2043	2.8532	1.0919	4.2314	2.0919	5.3537	2.5550	3.0937	2.6060	3.1904		4.5092	2.4350	3.0738	6.3168	5.5236
H12	2.8532	2.2043	4.2314	1.0919	5.3537	2.0919	2.6060	3.1904	2.5550	3.0937	4.5092		6.3168	5.5236	2.4350	3.0738
H13	3.5019	4.4695	2.1165	5.8427	1.0867	6.7038	4.1241	3.7250	4.6453	4.3599	2.4350	6.3168		1.8514	7.7116	6.5982
H14	2.7766	3.8934	2.1142	4.9932	1.0884	5.6678	3.5222	2.4484	4.4923	3.7555	3.0738	5.5236	1.8514		6.5982	5.5454
H15	4.4695	3.5019	5.8427	2.1165	6.7038	1.0867	4.6453	4.3599	4.1241	3.7250	6.3168	2.4350	7.7116	6.5982		1.8514
H16	3.8934	2.7766	4.9932	2.1142	5.6678	1.0884	4.4923	3.7555	3.5222	2.4484	5.5236	3.0738	6.5982	5.5454	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.480	C1	C2	H9	108.554
C1	C2	H10	109.440	C1	C3	C5	125.113
C1	C3	H11	115.831	C2	C1	C3	112.480
C2	C1	H7	108.554	C2	C1	H8	109.440
C2	C4	C6	125.113	C2	C4	H12	115.831
C3	C1	H7	109.482	C3	C1	H8	110.080
C3	C5	H13	121.848	C3	C5	H14	121.472
C4	C2	H9	109.482	C4	C2	H10	110.080
C4	C6	H15	121.848	C4	C6	H16	121.472
C5	C3	H11	119.051	C6	C4	H12	119.051
H7	C1	H8	106.622	H9	C2	H10	106.622
H13	C5	H14	116.680	H15	C6	H16	116.680

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

using model chemistry: PBE1PBE/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	-0.373
2	C	-0.373
3	C	-0.079
4	C	-0.079
5	C	-0.395
6	C	-0.395
7	H	0.175
8	H	0.180
9	H	0.175
10	H	0.180
11	H	0.159
12	H	0.159
13	H	0.168
14	H	0.164
15	H	0.168
16	H	0.164

	x	y	z	Total
	0.000	0.000	-0.250	0.250
CHELPG
AIM
ESP

	x	y	z
x	6.781	1.678	0.000
y	1.678	12.360	0.000
z	0.000	0.000	8.771

<r²>	253.103
(<r²>)^1/2	15.909

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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