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	hartrees
Energy at 0K	-233.075921
Energy at 298.15K	-233.086060
HF Energy	-233.075921
Nuclear repulsion energy	213.402586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3357	3043	10.28
2	A	3281	2974	0.06
3	A	3268	2962	45.72
4	A	3212	2911	30.08
5	A	3146	2852	14.42
6	A	1841	1669	7.59
7	A	1604	1454	4.82
8	A	1574	1427	3.06
9	A	1497	1357	0.38
10	A	1429	1295	0.36
11	A	1344	1219	0.00
12	A	1180	1069	0.76
13	A	1127	1021	5.18
14	A	1099	997	2.13
15	A	1069	969	28.37
16	A	1020	924	1.40
17	A	843	764	0.13
18	A	683	619	7.94
19	A	446	405	0.01
20	A	375	340	0.05
21	A	103	94	0.04
22	A	82	75	0.04
23	B	3357	3043	32.49
24	B	3281	2974	9.51
25	B	3267	2961	12.30
26	B	3193	2894	12.26
27	B	3146	2851	43.48
28	B	1844	1672	25.04
29	B	1617	1466	8.34
30	B	1574	1427	0.51
31	B	1437	1303	0.15
32	B	1416	1283	0.11
33	B	1386	1256	8.72
34	B	1274	1155	1.01
35	B	1137	1030	16.88
36	B	1070	969	86.21
37	B	1038	941	8.32
38	B	988	895	0.33
39	B	723	655	20.77
40	B	470	426	2.35
41	B	232	211	0.28
42	B	123	111	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.641	-0.284
C2	0.422	-0.641	-0.284
C3	0.422	1.882	-0.332
C4	-0.422	-1.882	-0.332
C5	0.437	2.825	0.583
C6	-0.437	-2.825	0.583
H7	-1.080	0.628	-1.149
H8	-1.055	0.659	0.594
H9	1.080	-0.628	-1.149
H10	1.055	-0.659	0.594
H11	1.062	1.984	-1.194
H12	-1.062	-1.984	-1.194
H13	1.067	3.689	0.489
H14	-0.183	2.771	1.461
H15	-1.067	-3.689	0.489
H16	0.183	-2.771	1.461

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5349	1.5007	2.5236	2.5016	3.5734	1.0870	1.0834	2.1479	2.1552	2.1977	2.8508	3.4788	2.7638	4.4458	3.8802
C2	1.5349		2.5236	1.5007	3.5734	2.5016	2.1479	2.1552	1.0870	1.0834	2.8508	2.1977	4.4458	3.8802	3.4788	2.7638
C3	1.5007	2.5236		3.8569	1.3148	4.8714	2.1196	2.1293	2.7204	2.7782	1.0781	4.2290	2.0874	2.0908	5.8244	4.9923
C4	2.5236	1.5007	3.8569		4.8714	1.3148	2.7204	2.7782	2.1196	2.1293	4.2290	1.0781	5.8244	4.9923	2.0874	2.0908
C5	2.5016	3.5734	1.3148	4.8714		5.7173	3.1824	2.6299	3.9167	3.5391	2.0633	5.3410	1.0737	1.0752	6.6859	5.6704
C6	3.5734	2.5016	4.8714	1.3148	5.7173		3.9167	3.5391	3.1824	2.6299	5.3410	2.0633	6.6859	5.6704	1.0737	1.0752
H7	1.0870	2.1479	2.1196	2.7204	3.1824	3.9167		1.7438	2.4983	3.0424	2.5352	2.6121	4.0820	3.4941	4.6174	4.4679
H8	1.0834	2.1552	2.1293	2.7782	2.6299	3.5391	1.7438		3.0424	2.4890	3.0714	3.1907	3.7006	2.4438	4.3494	3.7489
H9	2.1479	1.0870	2.7204	2.1196	3.9167	3.1824	2.4983	3.0424		1.7438	2.6121	2.5352	4.6174	4.4679	4.0820	3.4941
H10	2.1552	1.0834	2.7782	2.1293	3.5391	2.6299	3.0424	2.4890	1.7438		3.1907	3.0714	4.3494	3.7489	3.7006	2.4438
H11	2.1977	2.8508	1.0781	4.2290	2.0633	5.3410	2.5352	3.0714	2.6121	3.1907		4.5001	2.3957	3.0356	6.2882	5.5159
H12	2.8508	2.1977	4.2290	1.0781	5.3410	2.0633	2.6121	3.1907	2.5352	3.0714	4.5001		6.2882	5.5159	2.3957	3.0356
H13	3.4788	4.4458	2.0874	5.8244	1.0737	6.6859	4.0820	3.7006	4.6174	4.3494	2.3957	6.2882		1.8299	7.6802	6.5923
H14	2.7638	3.8802	2.0908	4.9923	1.0752	5.6704	3.4941	2.4438	4.4679	3.7489	3.0356	5.5159	1.8299		6.5923	5.5547
H15	4.4458	3.4788	5.8244	2.0874	6.6859	1.0737	4.6174	4.3494	4.0820	3.7006	6.2882	2.3957	7.6802	6.5923		1.8299
H16	3.8802	2.7638	4.9923	2.0908	5.6704	1.0752	4.4679	3.7489	3.4941	2.4438	5.5159	3.0356	6.5923	5.5547	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.470	C1	C2	H9	108.811
C1	C2	H10	109.592	C1	C3	C5	125.250
C1	C3	H11	115.942	C2	C1	C3	112.470
C2	C1	H7	108.811	C2	C1	H8	109.592
C2	C4	C6	125.250	C2	C4	H12	115.942
C3	C1	H7	108.948	C3	C1	H8	109.930
C3	C5	H13	121.516	C3	C5	H14	121.721
C4	C2	H9	108.948	C4	C2	H10	109.930
C4	C6	H15	121.516	C4	C6	H16	121.721
C5	C3	H11	118.807	C6	C4	H12	118.807
H7	C1	H8	106.925	H9	C2	H10	106.925
H13	C5	H14	116.764	H15	C6	H16	116.764

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

using model chemistry: HF/Def2TZVPP

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	-0.142
4	C	-0.142
5	C	-0.159
6	C	-0.159
7	H	0.046
8	H	0.053
9	H	0.046
10	H	0.053
11	H	0.064
12	H	0.064
13	H	0.071
14	H	0.053
15	H	0.071
16	H	0.053

	x	y	z	Total
	0.000	0.000	-0.268	0.268
CHELPG
AIM
ESP

	x	y	z
x	8.276	0.963	0.000
y	0.963	13.606	0.000
z	0.000	0.000	9.908

<r²>	253.296
(<r²>)^1/2	15.915

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

using model chemistry: HF/Def2TZVPP

States and conformations

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