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	hartrees
Energy at 0K	-234.664479
Energy at 298.15K	-234.674209
HF Energy	-234.664479
Nuclear repulsion energy	211.987726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3098	12.88
2	A	3126	3021	1.91
3	A	3113	3008	55.72
4	A	3069	2965	26.79
5	A	3001	2900	12.32
6	A	1713	1655	6.73
7	A	1494	1444	3.03
8	A	1461	1412	2.65
9	A	1373	1327	0.48
10	A	1333	1288	1.17
11	A	1254	1212	0.13
12	A	1097	1060	0.02
13	A	1030	996	2.79
14	A	1024	989	8.10
15	A	956	924	0.31
16	A	933	902	20.66
17	A	789	762	0.33
18	A	632	611	7.87
19	A	418	404	0.01
20	A	349	338	0.12
21	A	97	93	0.02
22	A	75	73	0.02
23	B	3206	3098	40.99
24	B	3126	3020	13.70
25	B	3112	3007	17.02
26	B	3052	2949	11.83
27	B	3004	2902	44.43
28	B	1716	1658	18.37
29	B	1509	1459	9.55
30	B	1464	1415	0.27
31	B	1339	1294	0.76
32	B	1322	1278	0.09
33	B	1286	1242	1.97
34	B	1184	1145	2.12
35	B	1031	996	25.46
36	B	969	936	4.30
37	B	934	903	35.34
38	B	934	902	37.51
39	B	663	641	22.91
40	B	439	425	1.75
41	B	219	212	0.25
42	B	114	110	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.295
C2	0.422	-0.648	-0.295
C3	0.422	1.890	-0.336
C4	-0.422	-1.890	-0.336
C5	0.444	2.837	0.597
C6	-0.444	-2.837	0.597
H7	-1.088	0.632	-1.168
H8	-1.068	0.660	0.588
H9	1.088	-0.632	-1.168
H10	1.068	-0.660	0.588
H11	1.068	1.995	-1.209
H12	-1.068	-1.995	-1.209
H13	1.082	3.711	0.510
H14	-0.179	2.778	1.485
H15	-1.082	-3.711	0.510
H16	0.179	-2.778	1.485

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5456	1.5023	2.5377	2.5177	3.5968	1.0986	1.0947	2.1630	2.1706	2.2068	2.8697	3.5060	2.7873	4.4807	3.9073
C2	1.5456		2.5377	1.5023	3.5968	2.5177	2.1630	2.1706	1.0986	1.0947	2.8697	2.2068	4.4807	3.9073	3.5060	2.7873
C3	1.5023	2.5377		3.8727	1.3297	4.8952	2.1342	2.1417	2.7375	2.7887	1.0906	4.2511	2.1135	2.1140	5.8603	5.0169
C4	2.5377	1.5023	3.8727		4.8952	1.3297	2.7375	2.7887	2.1342	2.1417	4.2511	1.0906	5.8603	5.0169	2.1135	2.1140
C5	2.5177	3.5968	1.3297	4.8952		5.7430	3.2136	2.6506	3.9447	3.5526	2.0874	5.3752	1.0852	1.0870	6.7237	5.6913
C6	3.5968	2.5177	4.8952	1.3297	5.7430		3.9447	3.5526	3.2136	2.6506	5.3752	2.0874	6.7237	5.6913	1.0852	1.0870
H7	1.0986	2.1630	2.1342	2.7375	3.2136	3.9447		1.7571	2.5158	3.0668	2.5511	2.6269	4.1238	3.5324	4.6553	4.5028
H8	1.0947	2.1706	2.1417	2.7887	2.6506	3.5526	1.7571		3.0668	2.5121	3.0942	3.2062	3.7329	2.4661	4.3718	3.7664
H9	2.1630	1.0986	2.7375	2.1342	3.9447	3.2136	2.5158	3.0668		1.7571	2.6269	2.5511	4.6553	4.5028	4.1238	3.5324
H10	2.1706	1.0947	2.7887	2.1417	3.5526	2.6506	3.0668	2.5121	1.7571		3.2062	3.0942	4.3718	3.7664	3.7329	2.4661
H11	2.2068	2.8697	1.0906	4.2511	2.0874	5.3752	2.5511	3.0942	2.6269	3.2062		4.5257	2.4282	3.0702	6.3348	5.5527
H12	2.8697	2.2068	4.2511	1.0906	5.3752	2.0874	2.6269	3.2062	2.5511	3.0942	4.5257		6.3348	5.5527	2.4282	3.0702
H13	3.5060	4.4807	2.1135	5.8603	1.0852	6.7237	4.1238	3.7329	4.6553	4.3718	2.4282	6.3348		1.8470	7.7304	6.6237
H14	2.7873	3.9073	2.1140	5.0169	1.0870	5.6913	3.5324	2.4661	4.5028	3.7664	3.0702	5.5527	1.8470		6.6237	5.5681
H15	4.4807	3.5060	5.8603	2.1135	6.7237	1.0852	4.6553	4.3718	4.1238	3.7329	6.3348	2.4282	7.7304	6.6237		1.8470
H16	3.9073	2.7873	5.0169	2.1140	5.6913	1.0870	4.5028	3.7664	3.5324	2.4661	5.5527	3.0702	6.6237	5.5681	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.731	C1	C2	H9	108.588
C1	C2	H10	109.406	C1	C3	C5	125.394
C1	C3	H11	115.748	C2	C1	C3	112.731
C2	C1	H7	108.588	C2	C1	H8	109.406
C2	C4	C6	125.394	C2	C4	H12	115.748
C3	C1	H7	109.303	C3	C1	H8	110.131
C3	C5	H13	121.808	C3	C5	H14	121.707
C4	C2	H9	109.303	C4	C2	H10	110.131
C4	C6	H15	121.808	C4	C6	H16	121.707
C5	C3	H11	118.855	C6	C4	H12	118.855
H7	C1	H8	106.475	H9	C2	H10	106.475
H13	C5	H14	116.484	H15	C6	H16	116.484

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.442
2	C	-0.442
3	C	-0.142
4	C	-0.142
5	C	-0.424
6	C	-0.424
7	H	0.211
8	H	0.215
9	H	0.211
10	H	0.215
11	H	0.184
12	H	0.184
13	H	0.201
14	H	0.196
15	H	0.201
16	H	0.196

	x	y	z	Total
	0.000	0.000	-0.262	0.262
CHELPG
AIM
ESP

	x	y	z
x	7.589	1.503	0.000
y	1.503	13.276	0.000
z	0.000	0.000	9.448

<r²>	255.375
(<r²>)^1/2	15.980

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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