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	hartrees
Energy at 0K	-234.417111
Energy at 298.15K	-234.426889
HF Energy	-234.417111
Nuclear repulsion energy	213.109566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3109	5.70
2	A	3146	3026	0.51
3	A	3135	3015	32.64
4	A	3090	2972	17.88
5	A	3019	2904	6.23
6	A	1720	1654	6.75
7	A	1472	1416	4.49
8	A	1445	1390	2.51
9	A	1361	1309	0.10
10	A	1320	1270	0.85
11	A	1243	1195	0.00
12	A	1095	1053	0.03
13	A	1050	1010	1.74
14	A	1034	995	8.91
15	A	958	921	10.41
16	A	948	911	12.48
17	A	784	754	0.34
18	A	640	615	8.79
19	A	412	397	0.01
20	A	351	338	0.10
21	A	101	97	0.05
22	A	74	71	0.05
23	B	3233	3109	20.83
24	B	3146	3026	6.11
25	B	3134	3015	11.47
26	B	3072	2955	6.40
27	B	3024	2908	30.76
28	B	1723	1657	29.98
29	B	1486	1429	10.52
30	B	1448	1393	0.29
31	B	1326	1276	0.65
32	B	1308	1258	0.22
33	B	1268	1219	1.91
34	B	1182	1137	1.99
35	B	1038	999	21.99
36	B	964	927	6.35
37	B	952	916	67.51
38	B	940	904	1.81
39	B	668	643	20.97
40	B	438	421	2.12
41	B	217	209	0.21
42	B	117	113	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.642	-0.287
C2	0.420	-0.642	-0.287
C3	0.420	1.874	-0.332
C4	-0.420	-1.874	-0.332
C5	0.422	2.830	0.586
C6	-0.422	-2.830	0.586
H7	-1.083	0.622	-1.160
H8	-1.063	0.660	0.596
H9	1.083	-0.622	-1.160
H10	1.063	-0.660	0.596
H11	1.081	1.969	-1.192
H12	-1.081	-1.969	-1.192
H13	1.060	3.700	0.498
H14	-0.219	2.775	1.460
H15	-1.060	-3.700	0.498
H16	0.219	-2.775	1.460

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5334	1.4917	2.5164	2.5019	3.5798	1.0966	1.0930	2.1486	2.1615	2.1978	2.8407	3.4875	2.7644	4.4589	3.8899
C2	1.5334		2.5164	1.4917	3.5798	2.5019	2.1486	2.1615	1.0966	1.0930	2.8407	2.1978	4.4589	3.8899	3.4875	2.7644
C3	1.4917	2.5164		3.8413	1.3255	4.8663	2.1239	2.1295	2.7123	2.7743	1.0885	4.2140	2.1061	2.1046	5.8272	4.9864
C4	2.5164	1.4917	3.8413		4.8663	1.3255	2.7123	2.7743	2.1239	2.1295	4.2140	1.0885	5.8272	4.9864	2.1061	2.1046
C5	2.5019	3.5798	1.3255	4.8663		5.7223	3.1924	2.6298	3.9245	3.5478	2.0822	5.3335	1.0828	1.0849	6.6970	5.6757
C6	3.5798	2.5019	4.8663	1.3255	5.7223		3.9245	3.5478	3.1924	2.6298	5.3335	2.0822	6.6970	5.6757	1.0828	1.0849
H7	1.0966	2.1486	2.1239	2.7123	3.1924	3.9245		1.7568	2.4974	3.0549	2.5489	2.5908	4.1014	3.4994	4.6298	4.4828
H8	1.0930	2.1615	2.1295	2.7743	2.6298	3.5478	1.7568		3.0549	2.5023	3.0831	3.1786	3.7099	2.4356	4.3612	3.7661
H9	2.1486	1.0966	2.7123	2.1239	3.9245	3.1924	2.4974	3.0549		1.7568	2.5908	2.5489	4.6298	4.4828	4.1014	3.4994
H10	2.1615	1.0930	2.7743	2.1295	3.5478	2.6298	3.0549	2.5023	1.7568		3.1786	3.0831	4.3612	3.7661	3.7099	2.4356
H11	2.1978	2.8407	1.0885	4.2140	2.0822	5.3335	2.5489	3.0831	2.5908	3.1786		4.4920	2.4197	3.0607	6.2912	5.5020
H12	2.8407	2.1978	4.2140	1.0885	5.3335	2.0822	2.5908	3.1786	2.5489	3.0831	4.4920		6.2912	5.5020	2.4197	3.0607
H13	3.4875	4.4589	2.1061	5.8272	1.0828	6.6970	4.1014	3.7099	4.6298	4.3612	2.4197	6.2912		1.8484	7.6986	6.5999
H14	2.7644	3.8899	2.1046	4.9864	1.0849	5.6757	3.4994	2.4356	4.4828	3.7661	3.0607	5.5020	1.8484		6.5999	5.5665
H15	4.4589	3.4875	5.8272	2.1061	6.6970	1.0828	4.6298	4.3612	4.1014	3.7099	6.2912	2.4197	7.6986	6.5999		1.8484
H16	3.8899	2.7644	4.9864	2.1046	5.6757	1.0849	4.4828	3.7661	3.4994	2.4356	5.5020	3.0607	6.5999	5.5665	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.569	C1	C2	H9	108.412
C1	C2	H10	109.629	C1	C3	C5	125.168
C1	C3	H11	115.937	C2	C1	C3	112.569
C2	C1	H7	108.412	C2	C1	H8	109.629
C2	C4	C6	125.168	C2	C4	H12	115.937
C3	C1	H7	109.335	C3	C1	H8	109.999
C3	C5	H13	121.651	C3	C5	H14	121.334
C4	C2	H9	109.335	C4	C2	H10	109.999
C4	C6	H15	121.651	C4	C6	H16	121.334
C5	C3	H11	118.891	C6	C4	H12	118.891
H7	C1	H8	106.713	H9	C2	H10	106.713
H13	C5	H14	117.015	H15	C6	H16	117.015

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

using model chemistry: HSEh1PBE/aug-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	-0.014
2	C	-0.014
3	C	-0.253
4	C	-0.253
5	C	-0.874
6	C	-0.874
7	H	0.194
8	H	0.127
9	H	0.194
10	H	0.127
11	H	0.278
12	H	0.278
13	H	0.372
14	H	0.170
15	H	0.372
16	H	0.170

	x	y	z	Total
	0.000	0.000	-0.273	0.273
CHELPG
AIM
ESP

	x	y	z
x	9.402	1.057	0.000
y	1.057	14.888	0.000
z	0.000	0.000	10.544

<r²>	252.854
(<r²>)^1/2	15.901

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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