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	hartrees
Energy at 0K	-234.170191
Energy at 298.15K	-234.180013
HF Energy	-233.987779
Nuclear repulsion energy	211.051021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3263	12.12
2	A	3176	3176	1.32
3	A	3157	3157	45.35
4	A	3103	3103	31.44
5	A	3031	3031	9.17
6	A	1717	1717	4.61
7	A	1544	1544	1.62
8	A	1507	1507	2.06
9	A	1404	1404	1.24
10	A	1366	1366	0.78
11	A	1279	1279	0.32
12	A	1125	1125	0.06
13	A	1049	1049	2.45
14	A	1045	1045	7.54
15	A	978	978	5.72
16	A	968	968	16.02
17	A	811	811	0.50
18	A	642	642	6.65
19	A	427	427	0.01
20	A	357	357	0.12
21	A	97	97	0.02
22	A	73	73	0.02
23	B	3263	3263	41.82
24	B	3176	3176	10.86
25	B	3156	3156	15.95
26	B	3083	3083	6.66
27	B	3036	3036	49.65
28	B	1720	1720	10.60
29	B	1557	1557	7.49
30	B	1510	1510	0.19
31	B	1370	1370	0.68
32	B	1346	1346	0.09
33	B	1332	1332	1.00
34	B	1218	1218	2.49
35	B	1051	1051	23.33
36	B	1002	1002	3.73
37	B	971	971	77.59
38	B	951	951	0.05
39	B	676	676	20.06
40	B	448	448	1.39
41	B	222	222	0.14
42	B	111	111	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.650	-0.301
C2	0.425	-0.650	-0.301
C3	0.425	1.896	-0.343
C4	-0.425	-1.896	-0.343
C5	0.445	2.846	0.606
C6	-0.445	-2.846	0.606
H7	-1.099	0.629	-1.171
H8	-1.062	0.662	0.593
H9	1.099	-0.629	-1.171
H10	1.062	-0.662	0.593
H11	1.072	1.999	-1.216
H12	-1.072	-1.999	-1.216
H13	1.083	3.721	0.530
H14	-0.181	2.780	1.491
H15	-1.083	-3.721	0.530
H16	0.181	-2.780	1.491

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5537	1.5093	2.5465	2.5304	3.6119	1.1007	1.0974	2.1716	2.1757	2.2133	2.8766	3.5208	2.7943	4.4977	3.9174
C2	1.5537		2.5465	1.5093	3.6119	2.5304	2.1716	2.1757	1.1007	1.0974	2.8766	2.2133	4.4977	3.9174	3.5208	2.7943
C3	1.5093	2.5465		3.8864	1.3427	4.9140	2.1481	2.1474	2.7413	2.7976	1.0910	4.2634	2.1272	2.1247	5.8813	5.0291
C4	2.5465	1.5093	3.8864		4.9140	1.3427	2.7413	2.7976	2.1481	2.1474	4.2634	1.0910	5.8813	5.0291	2.1272	2.1247
C5	2.5304	3.6119	1.3427	4.9140		5.7618	3.2338	2.6540	3.9572	3.5623	2.1040	5.3944	1.0853	1.0872	6.7434	5.7019
C6	3.6119	2.5304	4.9140	1.3427	5.7618		3.9572	3.5623	3.2338	2.6540	5.3944	2.1040	6.7434	5.7019	1.0853	1.0872
H7	1.1007	2.1716	2.1481	2.7413	3.2338	3.9572		1.7645	2.5321	3.0739	2.5672	2.6288	4.1491	3.5437	4.6706	4.5109
H8	1.0974	2.1757	2.1474	2.7976	2.6540	3.5623	1.7645		3.0739	2.5037	3.1005	3.2180	3.7369	2.4636	4.3838	3.7688
H9	2.1716	1.1007	2.7413	2.1481	3.9572	3.2338	2.5321	3.0739		1.7645	2.6288	2.5672	4.6706	4.5109	4.1491	3.5437
H10	2.1757	1.0974	2.7976	2.1474	3.5623	2.6540	3.0739	2.5037	1.7645		3.2180	3.1005	4.3838	3.7688	3.7369	2.4636
H11	2.2133	2.8766	1.0910	4.2634	2.1040	5.3944	2.5672	3.1005	2.6288	3.2180		4.5368	2.4518	3.0836	6.3572	5.5647
H12	2.8766	2.2133	4.2634	1.0910	5.3944	2.1040	2.6288	3.2180	2.5672	3.1005	4.5368		6.3572	5.5647	2.4518	3.0836
H13	3.5208	4.4977	2.1272	5.8813	1.0853	6.7434	4.1491	3.7369	4.6706	4.3838	2.4518	6.3572		1.8464	7.7511	6.6336
H14	2.7943	3.9174	2.1247	5.0291	1.0872	5.7019	3.5437	2.4636	4.5109	3.7688	3.0836	5.5647	1.8464		6.6336	5.5722
H15	4.4977	3.5208	5.8813	2.1272	6.7434	1.0853	4.6706	4.3838	4.1491	3.7369	6.3572	2.4518	7.7511	6.6336		1.8464
H16	3.9174	2.7943	5.0291	2.1247	5.7019	1.0872	4.5109	3.7688	3.5437	2.4636	5.5647	3.0836	6.6336	5.5722	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.475	C1	C2	H9	108.595
C1	C2	H10	109.091	C1	C3	C5	124.952
C1	C3	H11	115.749	C2	C1	C3	112.475
C2	C1	H7	108.595	C2	C1	H8	109.091
C2	C4	C6	124.952	C2	C4	H12	115.749
C3	C1	H7	109.792	C3	C1	H8	109.930
C3	C5	H13	121.995	C3	C5	H14	121.595
C4	C2	H9	109.792	C4	C2	H10	109.930
C4	C6	H15	121.995	C4	C6	H16	121.595
C5	C3	H11	119.294	C6	C4	H12	119.294
H7	C1	H8	106.786	H9	C2	H10	106.786
H13	C5	H14	116.410	H15	C6	H16	116.410

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

using model chemistry: B2PLYP/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	-0.307
2	C	-0.307
3	C	-0.053
4	C	-0.053
5	C	-0.304
6	C	-0.304
7	H	0.141
8	H	0.143
9	H	0.141
10	H	0.143
11	H	0.125
12	H	0.125
13	H	0.129
14	H	0.127
15	H	0.129
16	H	0.127

	x	y	z	Total
	0.000	0.000	-0.239	0.239
CHELPG
AIM
ESP

	x	y	z
x	6.542	1.693	0.000
y	1.693	11.877	0.000
z	0.000	0.000	8.716

<r²>	256.862
(<r²>)^1/2	16.027

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

using model chemistry: B2PLYP/6-31G

States and conformations

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