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	hartrees
Energy at 0K	-234.704487
Energy at 298.15K	-234.714269
HF Energy	-234.704487
Nuclear repulsion energy	212.458383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3103	8.09
2	A	3129	3024	2.36
3	A	3115	3011	37.48
4	A	3066	2963	22.57
5	A	2999	2899	9.48
6	A	1706	1649	6.72
7	A	1482	1433	3.36
8	A	1454	1405	2.30
9	A	1364	1318	0.37
10	A	1329	1284	0.84
11	A	1245	1203	0.02
12	A	1094	1058	0.02
13	A	1035	1000	5.67
14	A	1022	988	3.47
15	A	958	926	9.69
16	A	947	915	11.14
17	A	789	762	0.40
18	A	636	614	7.34
19	A	416	402	0.01
20	A	350	338	0.07
21	A	100	97	0.03
22	A	75	72	0.05
23	B	3210	3102	27.35
24	B	3128	3024	8.29
25	B	3115	3011	13.62
26	B	3049	2947	10.06
27	B	3002	2902	34.64
28	B	1709	1652	22.52
29	B	1497	1447	8.07
30	B	1458	1409	0.23
31	B	1334	1289	0.59
32	B	1313	1269	0.32
33	B	1281	1238	3.01
34	B	1181	1142	1.75
35	B	1038	1003	20.22
36	B	966	934	4.19
37	B	952	920	65.63
38	B	932	901	0.63
39	B	668	646	19.43
40	B	440	425	2.05
41	B	219	212	0.22
42	B	117	113	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.647	-0.289
C2	0.421	-0.647	-0.289
C3	0.421	1.886	-0.333
C4	-0.421	-1.886	-0.333
C5	0.431	2.840	0.589
C6	-0.431	-2.840	0.589
H7	-1.084	0.628	-1.161
H8	-1.064	0.663	0.594
H9	1.084	-0.628	-1.161
H10	1.064	-0.663	0.594
H11	1.074	1.983	-1.197
H12	-1.074	-1.983	-1.197
H13	1.067	3.710	0.499
H14	-0.201	2.785	1.468
H15	-1.067	-3.710	0.499
H16	0.201	-2.785	1.468

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5430	1.4987	2.5329	2.5110	3.5950	1.0958	1.0919	2.1559	2.1674	2.2013	2.8580	3.4957	2.7759	4.4744	3.9046
C2	1.5430		2.5329	1.4987	3.5950	2.5110	2.1559	2.1674	1.0958	1.0919	2.8580	2.2013	4.4744	3.9046	3.4957	2.7759
C3	1.4987	2.5329		3.8645	1.3267	4.8894	2.1288	2.1349	2.7280	2.7875	1.0872	4.2369	2.1068	2.1066	5.8500	5.0107
C4	2.5329	1.4987	3.8645		4.8894	1.3267	2.7280	2.7875	2.1288	2.1349	4.2369	1.0872	5.8500	5.0107	2.1068	2.1066
C5	2.5110	3.5950	1.3267	4.8894		5.7442	3.2016	2.6404	3.9382	3.5592	2.0823	5.3587	1.0818	1.0838	6.7195	5.6972
C6	3.5950	2.5110	4.8894	1.3267	5.7442		3.9382	3.5592	3.2016	2.6404	5.3587	2.0823	6.7195	5.6972	1.0818	1.0838
H7	1.0958	2.1559	2.1288	2.7280	3.2016	3.9382		1.7554	2.5044	3.0587	2.5482	2.6112	4.1091	3.5135	4.6446	4.4949
H8	1.0919	2.1674	2.1349	2.7875	2.6404	3.5592	1.7554		3.0587	2.5067	3.0852	3.1955	3.7193	2.4516	4.3743	3.7749
H9	2.1559	1.0958	2.7280	2.1288	3.9382	3.2016	2.5044	3.0587		1.7554	2.6112	2.5482	4.6446	4.4949	4.1091	3.5135
H10	2.1674	1.0919	2.7875	2.1349	3.5592	2.6404	3.0587	2.5067	1.7554		3.1955	3.0852	4.3743	3.7749	3.7193	2.4516
H11	2.2013	2.8580	1.0872	4.2369	2.0823	5.3587	2.5482	3.0852	2.6112	3.1955		4.5108	2.4206	3.0607	6.3148	5.5317
H12	2.8580	2.2013	4.2369	1.0872	5.3587	2.0823	2.6112	3.1955	2.5482	3.0852	4.5108		6.3148	5.5317	2.4206	3.0607
H13	3.4957	4.4744	2.1068	5.8500	1.0818	6.7195	4.1091	3.7193	4.6446	4.3743	2.4206	6.3148		1.8444	7.7211	6.6237
H14	2.7759	3.9046	2.1066	5.0107	1.0838	5.6972	3.5135	2.4516	4.4949	3.7749	3.0607	5.5317	1.8444		6.6237	5.5840
H15	4.4744	3.4957	5.8500	2.1068	6.7195	1.0818	4.6446	4.3743	4.1091	3.7193	6.3148	2.4206	7.7211	6.6237		1.8444
H16	3.9046	2.7759	5.0107	2.1066	5.6972	1.0838	4.4949	3.7749	3.5135	2.4516	5.5317	3.0607	6.6237	5.5840	1.8444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.754	C1	C2	H9	108.382
C1	C2	H10	109.495	C1	C3	C5	125.323
C1	C3	H11	115.786	C2	C1	C3	112.754
C2	C1	H7	108.382	C2	C1	H8	109.495
C2	C4	C6	125.323	C2	C4	H12	115.786
C3	C1	H7	109.292	C3	C1	H8	110.004
C3	C5	H13	121.695	C3	C5	H14	121.517
C4	C2	H9	109.292	C4	C2	H10	110.004
C4	C6	H15	121.695	C4	C6	H16	121.517
C5	C3	H11	118.888	C6	C4	H12	118.888
H7	C1	H8	106.720	H9	C2	H10	106.720
H13	C5	H14	116.787	H15	C6	H16	116.787

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.138
2	C	-0.138
3	C	-0.085
4	C	-0.085
5	C	-0.286
6	C	-0.286
7	H	0.093
8	H	0.090
9	H	0.093
10	H	0.090
11	H	0.108
12	H	0.108
13	H	0.111
14	H	0.107
15	H	0.111
16	H	0.107

	x	y	z	Total
	0.000	0.000	-0.279	0.279
CHELPG
AIM
ESP

	x	y	z
x	8.350	1.356	0.000
y	1.356	14.150	0.000
z	0.000	0.000	9.943

<r²>	254.827
(<r²>)^1/2	15.963

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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