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	hartrees
Energy at 0K	-233.013313
Energy at 298.15K	-233.023428
HF Energy	-233.013313
Nuclear repulsion energy	212.495041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3375	3073	10.10
2	A	3294	3000	3.22
3	A	3282	2988	41.13
4	A	3227	2938	31.88
5	A	3155	2873	14.21
6	A	1840	1676	7.23
7	A	1586	1444	6.15
8	A	1560	1420	2.30
9	A	1485	1352	0.17
10	A	1417	1290	0.40
11	A	1334	1215	0.01
12	A	1170	1065	0.69
13	A	1110	1011	5.59
14	A	1106	1007	3.66
15	A	1059	964	26.83
16	A	1015	924	1.44
17	A	833	759	0.08
18	A	678	617	7.93
19	A	443	404	0.02
20	A	374	341	0.05
21	A	101	92	0.05
22	A	81	74	0.03
23	B	3375	3073	31.41
24	B	3294	2999	9.65
25	B	3281	2988	11.07
26	B	3207	2920	9.55
27	B	3155	2873	46.47
28	B	1844	1679	28.24
29	B	1597	1454	8.68
30	B	1559	1420	0.47
31	B	1425	1298	0.14
32	B	1404	1278	0.04
33	B	1365	1243	9.31
34	B	1265	1152	0.77
35	B	1118	1018	21.04
36	B	1059	964	85.97
37	B	1027	936	7.19
38	B	990	901	0.07
39	B	714	650	20.99
40	B	466	424	2.46
41	B	232	211	0.28
42	B	119	108	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.643	-0.290
C2	0.422	-0.643	-0.290
C3	0.422	1.887	-0.333
C4	-0.422	-1.887	-0.333
C5	0.433	2.837	0.590
C6	-0.433	-2.837	0.590
H7	-1.082	0.631	-1.163
H8	-1.062	0.659	0.593
H9	1.082	-0.631	-1.163
H10	1.062	-0.659	0.593
H11	1.072	1.993	-1.197
H12	-1.072	-1.993	-1.197
H13	1.069	3.707	0.496
H14	-0.194	2.781	1.471
H15	-1.069	-3.707	0.496
H16	0.194	-2.781	1.471

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5379	1.5049	2.5302	2.5147	3.5894	1.0940	1.0903	2.1557	2.1622	2.2086	2.8619	3.4973	2.7798	4.4670	3.8991
C2	1.5379		2.5302	1.5049	3.5894	2.5147	2.1557	2.1622	1.0940	1.0903	2.8619	2.2086	4.4670	3.8991	3.4973	2.7798
C3	1.5049	2.5302		3.8679	1.3246	4.8894	2.1281	2.1376	2.7325	2.7835	1.0857	4.2468	2.1014	2.1053	5.8486	5.0102
C4	2.5302	1.5049	3.8679		4.8894	1.3246	2.7325	2.7835	2.1281	2.1376	4.2468	1.0857	5.8486	5.0102	2.1014	2.1053
C5	2.5147	3.5894	1.3246	4.8894		5.7404	3.1992	2.6424	3.9399	3.5519	2.0766	5.3656	1.0811	1.0827	6.7152	5.6923
C6	3.5894	2.5147	4.8894	1.3246	5.7404		3.9399	3.5519	3.1992	2.6424	5.3656	2.0766	6.7152	5.6923	1.0811	1.0827
H7	1.0940	2.1557	2.1281	2.7325	3.1992	3.9399		1.7561	2.5052	3.0564	2.5482	2.6245	4.1031	3.5139	4.6445	4.4953
H8	1.0903	2.1622	2.1376	2.7835	2.6424	3.5519	1.7561		3.0564	2.4988	3.0878	3.1992	3.7203	2.4556	4.3668	3.7656
H9	2.1557	1.0940	2.7325	2.1281	3.9399	3.1992	2.5052	3.0564		1.7561	2.6245	2.5482	4.6445	4.4953	4.1031	3.5139
H10	2.1622	1.0903	2.7835	2.1376	3.5519	2.6424	3.0564	2.4988	1.7561		3.1992	3.0878	4.3668	3.7656	3.7203	2.4556
H11	2.2086	2.8619	1.0857	4.2468	2.0766	5.3656	2.5482	3.0878	2.6245	3.1992		4.5257	2.4088	3.0558	6.3195	5.5391
H12	2.8619	2.2086	4.2468	1.0857	5.3656	2.0766	2.6245	3.1992	2.5482	3.0878	4.5257		6.3195	5.5391	2.4088	3.0558
H13	3.4973	4.4670	2.1014	5.8486	1.0811	6.7152	4.1031	3.7203	4.6445	4.3668	2.4088	6.3195		1.8441	7.7160	6.6194
H14	2.7798	3.8991	2.1053	5.0102	1.0827	5.6923	3.5139	2.4556	4.4953	3.7656	3.0558	5.5391	1.8441		6.6194	5.5762
H15	4.4670	3.4973	5.8486	2.1014	6.7152	1.0811	4.6445	4.3668	4.1031	3.7203	6.3195	2.4088	7.7160	6.6194		1.8441
H16	3.8991	2.7798	5.0102	2.1053	5.6923	1.0827	4.4953	3.7656	3.5139	2.4556	5.5391	3.0558	6.6194	5.5762	1.8441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.510	C1	C2	H9	108.813
C1	C2	H10	109.536	C1	C3	C5	125.312
C1	C3	H11	116.036	C2	C1	C3	112.510
C2	C1	H7	108.813	C2	C1	H8	109.536
C2	C4	C6	125.312	C2	C4	H12	116.036
C3	C1	H7	108.918	C3	C1	H8	109.883
C3	C5	H13	121.415	C3	C5	H14	121.666
C4	C2	H9	108.918	C4	C2	H10	109.883
C4	C6	H15	121.415	C4	C6	H16	121.666
C5	C3	H11	118.651	C6	C4	H12	118.651
H7	C1	H8	107.021	H9	C2	H10	107.021
H13	C5	H14	116.919	H15	C6	H16	116.919

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

using model chemistry: HF/aug-cc-pVDZ

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	0.100
2	C	0.100
3	C	0.752
4	C	0.752
5	C	0.438
6	C	0.438
7	H	-0.070
8	H	-0.193
9	H	-0.070
10	H	-0.193
11	H	-0.447
12	H	-0.447
13	H	-0.296
14	H	-0.285
15	H	-0.296
16	H	-0.285

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

	x	y	z
x	9.020	0.850	0.000
y	0.850	14.261	0.000
z	0.000	0.000	10.422

<r²>	254.972
(<r²>)^1/2	15.968

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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