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	hartrees
Energy at 0K	-233.062300
Energy at 298.15K	-233.072455
HF Energy	-233.062300
Nuclear repulsion energy	213.288074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3363	3055	10.74
2	A	3286	2985	0.40
3	A	3273	2974	45.43
4	A	3220	2926	31.62
5	A	3155	2866	14.25
6	A	1843	1674	7.09
7	A	1607	1460	4.61
8	A	1576	1432	3.07
9	A	1500	1363	0.42
10	A	1432	1301	0.39
11	A	1346	1223	0.01
12	A	1180	1073	0.75
13	A	1125	1023	5.58
14	A	1100	999	2.39
15	A	1069	971	30.41
16	A	1020	927	1.09
17	A	844	767	0.11
18	A	682	619	8.11
19	A	447	406	0.02
20	A	376	342	0.09
21	A	105	95	0.05
22	A	82	74	0.04
23	B	3362	3055	33.00
24	B	3285	2985	9.57
25	B	3273	2974	12.51
26	B	3201	2908	11.75
27	B	3155	2867	46.68
28	B	1846	1677	23.99
29	B	1620	1472	9.27
30	B	1576	1432	0.46
31	B	1440	1309	0.15
32	B	1418	1288	0.14
33	B	1387	1260	8.01
34	B	1274	1158	1.38
35	B	1134	1030	17.71
36	B	1069	971	90.31
37	B	1040	945	8.85
38	B	987	897	0.17
39	B	721	655	21.83
40	B	471	428	2.05
41	B	232	211	0.26
42	B	124	113	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.641	-0.287
C2	0.422	-0.641	-0.287
C3	0.422	1.883	-0.329
C4	-0.422	-1.883	-0.329
C5	0.425	2.832	0.583
C6	-0.425	-2.832	0.583
H7	-1.079	0.630	-1.154
H8	-1.059	0.658	0.591
H9	1.079	-0.630	-1.154
H10	1.059	-0.658	0.591
H11	1.074	1.981	-1.184
H12	-1.074	-1.981	-1.184
H13	1.057	3.697	0.491
H14	-0.205	2.783	1.454
H15	-1.057	-3.697	0.491
H16	0.205	-2.783	1.454

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5358	1.5023	2.5250	2.5047	3.5808	1.0879	1.0845	2.1500	2.1570	2.1993	2.8469	3.4829	2.7684	4.4531	3.8926
C2	1.5358		2.5250	1.5023	3.5808	2.5047	2.1500	2.1570	1.0879	1.0845	2.8469	2.1993	4.4531	3.8926	3.4829	2.7684
C3	1.5023	2.5250		3.8599	1.3158	4.8769	2.1220	2.1313	2.7259	2.7764	1.0795	4.2307	2.0894	2.0932	5.8309	5.0002
C4	2.5250	1.5023	3.8599		4.8769	1.3158	2.7259	2.7764	2.1220	2.1313	4.2307	1.0795	5.8309	5.0002	2.0894	2.0932
C5	2.5047	3.5808	1.3158	4.8769		5.7280	3.1821	2.6329	3.9285	3.5472	2.0654	5.3415	1.0749	1.0765	6.6960	5.6871
C6	3.5808	2.5047	4.8769	1.3158	5.7280		3.9285	3.5472	3.1821	2.6329	5.3415	2.0654	6.6960	5.6871	1.0749	1.0765
H7	1.0879	2.1500	2.1220	2.7259	3.1821	3.9285		1.7453	2.4985	3.0455	2.5412	2.6112	4.0833	3.4928	4.6297	4.4837
H8	1.0845	2.1570	2.1313	2.7764	2.6329	3.5472	1.7453		3.0455	2.4940	3.0741	3.1797	3.7049	2.4480	4.3559	3.7665
H9	2.1500	1.0879	2.7259	2.1220	3.9285	3.1821	2.4985	3.0455		1.7453	2.6112	2.5412	4.6297	4.4837	4.0833	3.4928
H10	2.1570	1.0845	2.7764	2.1313	3.5472	2.6329	3.0455	2.4940	1.7453		3.1797	3.0741	4.3559	3.7665	3.7049	2.4480
H11	2.1993	2.8469	1.0795	4.2307	2.0654	5.3415	2.5412	3.0741	2.6112	3.1797		4.5062	2.3983	3.0393	6.2915	5.5143
H12	2.8469	2.1993	4.2307	1.0795	5.3415	2.0654	2.6112	3.1797	2.5412	3.0741	4.5062		6.2915	5.5143	2.3983	3.0393
H13	3.4829	4.4531	2.0894	5.8309	1.0749	6.6960	4.0833	3.7049	4.6297	4.3559	2.3983	6.2915		1.8315	7.6903	6.6066
H14	2.7684	3.8926	2.0932	5.0002	1.0765	5.6871	3.4928	2.4480	4.4837	3.7665	3.0393	5.5143	1.8315		6.6066	5.5820
H15	4.4531	3.4829	5.8309	2.0894	6.6960	1.0749	4.6297	4.3559	4.0833	3.7049	6.2915	2.3983	7.6903	6.6066		1.8315
H16	3.8926	2.7684	5.0002	2.0932	5.6871	1.0765	4.4837	3.7665	3.4928	2.4480	5.5143	3.0393	6.6066	5.5820	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.424	C1	C2	H9	108.858
C1	C2	H10	109.613	C1	C3	C5	125.317
C1	C3	H11	115.864	C2	C1	C3	112.424
C2	C1	H7	108.858	C2	C1	H8	109.613
C2	C4	C6	125.317	C2	C4	H12	115.864
C3	C1	H7	108.969	C3	C1	H8	109.904
C3	C5	H13	121.523	C3	C5	H14	121.767
C4	C2	H9	108.969	C4	C2	H10	109.904
C4	C6	H15	121.523	C4	C6	H16	121.767
C5	C3	H11	118.819	C6	C4	H12	118.819
H7	C1	H8	106.912	H9	C2	H10	106.912
H13	C5	H14	116.710	H15	C6	H16	116.710

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

using model chemistry: HF/TZVP

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	-0.115
2	C	-0.115
3	C	-0.098
4	C	-0.098
5	C	-0.270
6	C	-0.270
7	H	0.085
8	H	0.088
9	H	0.085
10	H	0.088
11	H	0.108
12	H	0.108
13	H	0.099
14	H	0.103
15	H	0.099
16	H	0.103

	x	y	z	Total
	0.000	0.000	-0.259	0.259
CHELPG
AIM
ESP

	x	y	z
x	7.917	0.956	0.000
y	0.956	13.226	0.000
z	0.000	0.000	9.747

<r²>	253.544
(<r²>)^1/2	15.923

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

using model chemistry: HF/TZVP

States and conformations

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