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	hartrees
Energy at 0K	-234.577055
Energy at 298.15K	-234.586750
HF Energy	-234.577055
Nuclear repulsion energy	210.165322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3129	17.93
2	A	3155	3032	0.37
3	A	3138	3016	62.10
4	A	3108	2988	25.04
5	A	3021	2904	11.85
6	A	1699	1633	7.15
7	A	1507	1449	2.44
8	A	1467	1410	7.06
9	A	1369	1316	1.22
10	A	1328	1276	0.50
11	A	1249	1200	0.34
12	A	1103	1060	0.05
13	A	1044	1003	3.77
14	A	1039	999	5.09
15	A	988	950	47.87
16	A	952	915	1.06
17	A	798	767	0.77
18	A	632	608	11.51
19	A	409	393	0.03
20	A	350	336	0.30
21	A	95	91	0.05
22	A	68	65	0.03
23	B	3255	3129	49.94
24	B	3154	3032	14.44
25	B	3136	3014	21.69
26	B	3087	2968	5.77
27	B	3024	2907	56.63
28	B	1702	1636	27.46
29	B	1519	1460	17.70
30	B	1469	1412	1.64
31	B	1333	1281	0.80
32	B	1312	1262	0.50
33	B	1295	1245	0.15
34	B	1190	1144	5.68
35	B	1044	1004	17.53
36	B	989	951	110.82
37	B	973	935	34.05
38	B	938	901	0.55
39	B	665	640	28.48
40	B	440	423	1.51
41	B	213	204	0.11
42	B	108	104	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.656	-0.274
C2	0.420	-0.656	-0.274
C3	0.446	1.895	-0.334
C4	-0.446	-1.895	-0.334
C5	0.446	2.893	0.575
C6	-0.446	-2.893	0.575
H7	-1.092	0.637	-1.148
H8	-1.059	0.682	0.618
H9	1.092	-0.637	-1.148
H10	1.059	-0.682	0.618
H11	1.121	1.961	-1.192
H12	-1.121	-1.961	-1.192
H13	1.097	3.759	0.474
H14	-0.206	2.870	1.447
H15	-1.097	-3.759	0.474
H16	0.206	-2.870	1.447

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5578	1.5135	2.5519	2.5448	3.6488	1.1025	1.0978	2.1730	2.1847	2.2186	2.8603	3.5339	2.8130	4.5280	3.9733
C2	1.5578		2.5519	1.5135	3.6488	2.5448	2.1730	2.1847	1.1025	1.0978	2.8603	2.2186	4.5280	3.9733	3.5339	2.8130
C3	1.5135	2.5519		3.8942	1.3493	4.9544	2.1479	2.1550	2.7372	2.8145	1.0939	4.2504	2.1323	2.1323	5.9159	5.0928
C4	2.5519	1.5135	3.8942		4.9544	1.3493	2.7372	2.8145	2.1479	2.1550	4.2504	1.0939	5.9159	5.0928	2.1323	2.1323
C5	2.5448	3.6488	1.3493	4.9544		5.8536	3.2289	2.6749	3.9805	3.6265	2.1085	5.3980	1.0879	1.0891	6.8285	5.8332
C6	3.6488	2.5448	4.9544	1.3493	5.8536		3.9805	3.6265	3.2289	2.6749	5.3980	2.1085	6.8285	5.8332	1.0879	1.0891
H7	1.1025	2.1730	2.1479	2.7372	3.2289	3.9805		1.7677	2.5282	3.0797	2.5796	2.5985	4.1434	3.5369	4.6850	4.5518
H8	1.0978	2.1847	2.1550	2.8145	2.6749	3.6265	1.7677		3.0797	2.5181	3.1091	3.2039	3.7597	2.4907	4.4425	3.8600
H9	2.1730	1.1025	2.7372	2.1479	3.9805	3.2289	2.5282	3.0797		1.7677	2.5985	2.5796	4.6850	4.5518	4.1434	3.5369
H10	2.1847	1.0978	2.8145	2.1550	3.6265	2.6749	3.0797	2.5181	1.7677		3.2039	3.1091	4.4425	3.8600	3.7597	2.4907
H11	2.2186	2.8603	1.0939	4.2504	2.1085	5.3980	2.5796	3.1091	2.5985	3.2039		4.5181	2.4505	3.0906	6.3568	5.5806
H12	2.8603	2.2186	4.2504	1.0939	5.3980	2.1085	2.5985	3.2039	2.5796	3.1091	4.5181		6.3568	5.5806	2.4505	3.0906
H13	3.5339	4.5280	2.1323	5.9159	1.0879	6.8285	4.1434	3.7597	4.6850	4.4425	2.4505	6.3568		1.8533	7.8306	6.7586
H14	2.8130	3.9733	2.1323	5.0928	1.0891	5.8332	3.5369	2.4907	4.5518	3.8600	3.0906	5.5806	1.8533		6.7586	5.7548
H15	4.5280	3.5339	5.9159	2.1323	6.8285	1.0879	4.6850	4.4425	4.1434	3.7597	6.3568	2.4505	7.8306	6.7586		1.8533
H16	3.9733	2.8130	5.0928	2.1323	5.8332	1.0891	4.5518	3.8600	3.5369	2.4907	5.5806	3.0906	6.7586	5.7548	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.367	C1	C2	H9	108.317
C1	C2	H10	109.483	C1	C3	C5	125.381
C1	C3	H11	115.679	C2	C1	C3	112.367
C2	C1	H7	108.317	C2	C1	H8	109.483
C2	C4	C6	125.381	C2	C4	H12	115.679
C3	C1	H7	109.384	C3	C1	H8	110.211
C3	C5	H13	121.699	C3	C5	H14	121.597
C4	C2	H9	109.384	C4	C2	H10	110.211
C4	C6	H15	121.699	C4	C6	H16	121.597
C5	C3	H11	118.940	C6	C4	H12	118.940
H7	C1	H8	106.910	H9	C2	H10	106.910
H13	C5	H14	116.704	H15	C6	H16	116.704

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

using model chemistry: B3LYP/LANL2DZ

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	-0.409
2	C	-0.409
3	C	-0.022
4	C	-0.022
5	C	-0.575
6	C	-0.575
7	H	0.183
8	H	0.204
9	H	0.183
10	H	0.204
11	H	0.200
12	H	0.200
13	H	0.207
14	H	0.212
15	H	0.207
16	H	0.212

	x	y	z	Total
	0.000	0.000	-0.335	0.335
CHELPG
AIM
ESP

	x	y	z
x	6.799	1.337	0.000
y	1.337	12.610	0.000
z	0.000	0.000	8.490

<r²>	260.433
(<r²>)^1/2	16.138

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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