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	hartrees
Energy at 0K	-234.345276
Energy at 298.15K	-234.355011
HF Energy	-234.345276
Nuclear repulsion energy	212.481246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3113	7.45
2	A	3173	3028	0.28
3	A	3158	3014	37.64
4	A	3115	2973	22.17
5	A	3037	2898	8.29
6	A	1746	1667	4.98
7	A	1488	1420	3.02
8	A	1457	1390	2.28
9	A	1374	1312	0.34
10	A	1326	1265	1.41
11	A	1248	1191	0.14
12	A	1099	1049	0.02
13	A	1055	1007	1.56
14	A	1038	990	8.35
15	A	957	913	1.50
16	A	944	901	17.41
17	A	786	751	0.48
18	A	640	610	7.35
19	A	416	397	0.00
20	A	350	334	0.11
21	A	99	95	0.03
22	A	74	71	0.02
23	B	3262	3113	26.11
24	B	3172	3027	8.59
25	B	3158	3013	13.94
26	B	3098	2956	5.75
27	B	3042	2903	39.62
28	B	1750	1670	16.02
29	B	1500	1432	7.62
30	B	1458	1392	0.09
31	B	1333	1272	0.86
32	B	1315	1255	0.09
33	B	1270	1212	2.64
34	B	1187	1133	2.68
35	B	1041	993	18.87
36	B	969	925	4.45
37	B	946	903	52.44
38	B	942	899	12.15
39	B	666	636	17.81
40	B	438	418	1.87
41	B	217	207	0.20
42	B	115	110	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.643	-0.295
C2	0.421	-0.643	-0.295
C3	0.421	1.880	-0.336
C4	-0.421	-1.880	-0.336
C5	0.430	2.831	0.595
C6	-0.430	-2.831	0.595
H7	-1.087	0.625	-1.170
H8	-1.067	0.657	0.590
H9	1.087	-0.625	-1.170
H10	1.067	-0.657	0.590
H11	1.079	1.980	-1.200
H12	-1.079	-1.980	-1.200
H13	1.068	3.705	0.514
H14	-0.208	2.768	1.474
H15	-1.068	-3.705	0.514
H16	0.208	-2.768	1.474

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5376	1.4965	2.5237	2.5100	3.5862	1.0999	1.0961	2.1559	2.1656	2.2036	2.8520	3.4994	2.7732	4.4702	3.8942
C2	1.5376		2.5237	1.4965	3.5862	2.5100	2.1559	2.1656	1.0999	1.0961	2.8520	2.2036	4.4702	3.8942	3.4994	2.7732
C3	1.4965	2.5237		3.8531	1.3306	4.8765	2.1322	2.1370	2.7226	2.7773	1.0914	4.2302	2.1147	2.1120	5.8423	4.9928
C4	2.5237	1.4965	3.8531		4.8765	1.3306	2.7226	2.7773	2.1322	2.1370	4.2302	1.0914	5.8423	4.9928	2.1147	2.1120
C5	2.5100	3.5862	1.3306	4.8765		5.7260	3.2068	2.6389	3.9352	3.5457	2.0907	5.3517	1.0858	1.0876	6.7056	5.6718
C6	3.5862	2.5100	4.8765	1.3306	5.7260		3.9352	3.5457	3.2068	2.6389	5.3517	2.0907	6.7056	5.6718	1.0858	1.0876
H7	1.0999	2.1559	2.1322	2.7226	3.2068	3.9352		1.7605	2.5078	3.0632	2.5554	2.6044	4.1196	3.5157	4.6456	4.4922
H8	1.0961	2.1656	2.1370	2.7773	2.6389	3.5457	1.7605		3.0632	2.5068	3.0923	3.1877	3.7221	2.4446	4.3631	3.7607
H9	2.1559	1.0999	2.7226	2.1322	3.9352	3.2068	2.5078	3.0632		1.7605	2.6044	2.5554	4.6456	4.4922	4.1196	3.5157
H10	2.1656	1.0961	2.7773	2.1370	3.5457	2.6389	3.0632	2.5068	1.7605		3.1877	3.0923	4.3631	3.7607	3.7221	2.4446
H11	2.2036	2.8520	1.0914	4.2302	2.0907	5.3517	2.5554	3.0923	2.6044	3.1877		4.5093	2.4326	3.0713	6.3141	5.5188
H12	2.8520	2.2036	4.2302	1.0914	5.3517	2.0907	2.6044	3.1877	2.5554	3.0923	4.5093		6.3141	5.5188	2.4326	3.0713
H13	3.4994	4.4702	2.1147	5.8423	1.0858	6.7056	4.1196	3.7221	4.6456	4.3631	2.4326	6.3141		1.8514	7.7120	6.6005
H14	2.7732	3.8942	2.1120	4.9928	1.0876	5.6718	3.5157	2.4446	4.4922	3.7607	3.0713	5.5188	1.8514		6.6005	5.5522
H15	4.4702	3.4994	5.8423	2.1147	6.7056	1.0858	4.6456	4.3631	4.1196	3.7221	6.3141	2.4326	7.7120	6.6005		1.8514
H16	3.8942	2.7732	4.9928	2.1120	5.6718	1.0876	4.4922	3.7607	3.5157	2.4446	5.5188	3.0713	6.6005	5.5522	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.554	C1	C2	H9	108.504
C1	C2	H10	109.483	C1	C3	C5	125.100
C1	C3	H11	115.870	C2	C1	C3	112.554
C2	C1	H7	108.504	C2	C1	H8	109.483
C2	C4	C6	125.100	C2	C4	H12	115.870
C3	C1	H7	109.461	C3	C1	H8	110.069
C3	C5	H13	121.803	C3	C5	H14	121.374
C4	C2	H9	109.461	C4	C2	H10	110.069
C4	C6	H15	121.803	C4	C6	H16	121.374
C5	C3	H11	119.025	C6	C4	H12	119.025
H7	C1	H8	106.580	H9	C2	H10	106.580
H13	C5	H14	116.822	H15	C6	H16	116.822

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

using model chemistry: HSEh1PBE/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	-0.277
2	C	-0.277
3	C	-0.055
4	C	-0.055
5	C	-0.295
6	C	-0.295
7	H	0.134
8	H	0.135
9	H	0.134
10	H	0.135
11	H	0.114
12	H	0.114
13	H	0.124
14	H	0.119
15	H	0.124
16	H	0.119

	x	y	z	Total
	0.000	0.000	-0.251	0.251
CHELPG
AIM
ESP

	x	y	z
x	6.901	1.664	0.000
y	1.664	12.549	0.000
z	0.000	0.000	8.861

<r²>	253.137
(<r²>)^1/2	15.910

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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