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	hartrees
Energy at 0K	-234.365386
Energy at 298.15K	-234.374951
HF Energy	-234.365386
Nuclear repulsion energy	211.669842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3114	6.69
2	A	3065	3028	2.96
3	A	3050	3013	35.43
4	A	3009	2972	17.32
5	A	2938	2902	6.43
6	A	1657	1637	6.64
7	A	1425	1407	3.65
8	A	1399	1382	2.13
9	A	1306	1290	0.16
10	A	1280	1265	1.13
11	A	1202	1187	0.01
12	A	1059	1046	0.00
13	A	1008	996	0.91
14	A	994	982	9.57
15	A	924	912	0.50
16	A	906	895	19.18
17	A	762	753	0.43
18	A	618	610	8.34
19	A	401	396	0.01
20	A	339	335	0.12
21	A	98	97	0.04
22	A	71	70	0.06
23	B	3152	3114	23.65
24	B	3065	3028	7.41
25	B	3050	3013	13.74
26	B	2991	2955	7.28
27	B	2942	2907	31.53
28	B	1660	1640	28.02
29	B	1439	1421	9.41
30	B	1403	1386	0.12
31	B	1285	1269	0.87
32	B	1264	1249	0.67
33	B	1226	1211	1.74
34	B	1144	1130	2.51
35	B	997	985	21.75
36	B	932	921	6.07
37	B	912	901	1.11
38	B	906	895	61.89
39	B	645	637	21.24
40	B	425	420	2.03
41	B	212	209	0.22
42	B	114	113	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.646	-0.296
C2	0.423	-0.646	-0.296
C3	0.423	1.888	-0.337
C4	-0.423	-1.888	-0.337
C5	0.438	2.841	0.599
C6	-0.438	-2.841	0.599
H7	-1.088	0.631	-1.176
H8	-1.070	0.663	0.593
H9	1.088	-0.631	-1.176
H10	1.070	-0.663	0.593
H11	1.078	1.986	-1.210
H12	-1.078	-1.986	-1.210
H13	1.082	3.717	0.515
H14	-0.195	2.782	1.487
H15	-1.082	-3.717	0.515
H16	0.195	-2.782	1.487

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5446	1.5025	2.5341	2.5216	3.6001	1.1033	1.0999	2.1651	2.1758	2.2094	2.8622	3.5146	2.7914	4.4870	3.9134
C2	1.5446		2.5341	1.5025	3.6001	2.5216	2.1651	2.1758	1.1033	1.0999	2.8622	2.2094	4.4870	3.9134	3.5146	2.7914
C3	1.5025	2.5341		3.8686	1.3360	4.8963	2.1369	2.1430	2.7365	2.7910	1.0959	4.2447	2.1232	2.1233	5.8654	5.0182
C4	2.5341	1.5025	3.8686		4.8963	1.3360	2.7365	2.7910	2.1369	2.1430	4.2447	1.0959	5.8654	5.0182	2.1232	2.1233
C5	2.5216	3.6001	1.3360	4.8963		5.7487	3.2195	2.6490	3.9528	3.5604	2.1006	5.3728	1.0906	1.0924	6.7324	5.6976
C6	3.6001	2.5216	4.8963	1.3360	5.7487		3.9528	3.5604	3.2195	2.6490	5.3728	2.1006	6.7324	5.6976	1.0906	1.0924
H7	1.1033	2.1651	2.1369	2.7365	3.2195	3.9528		1.7695	2.5152	3.0760	2.5549	2.6168	4.1345	3.5378	4.6654	4.5151
H8	1.0999	2.1758	2.1430	2.7910	2.6490	3.5604	1.7695		3.0760	2.5179	3.1006	3.2045	3.7368	2.4604	4.3812	3.7776
H9	2.1651	1.1033	2.7365	2.1369	3.9528	3.2195	2.5152	3.0760		1.7695	2.6168	2.5549	4.6654	4.5151	4.1345	3.5378
H10	2.1758	1.0999	2.7910	2.1430	3.5604	2.6490	3.0760	2.5179	1.7695		3.2045	3.1006	4.3812	3.7776	3.7368	2.4604
H11	2.2094	2.8622	1.0959	4.2447	2.1006	5.3728	2.5549	3.1006	2.6168	3.2045		4.5189	2.4441	3.0868	6.3376	5.5484
H12	2.8622	2.2094	4.2447	1.0959	5.3728	2.1006	2.6168	3.2045	2.5549	3.1006	4.5189		6.3376	5.5484	2.4441	3.0868
H13	3.5146	4.4870	2.1232	5.8654	1.0906	6.7324	4.1345	3.7368	4.6654	4.3812	2.4441	6.3376		1.8576	7.7430	6.6311
H14	2.7914	3.9134	2.1233	5.0182	1.0924	5.6976	3.5378	2.4604	4.5151	3.7776	3.0868	5.5484	1.8576		6.6311	5.5778
H15	4.4870	3.5146	5.8654	2.1232	6.7324	1.0906	4.6654	4.3812	4.1345	3.7368	6.3376	2.4441	7.7430	6.6311		1.8576
H16	3.9134	2.7914	5.0182	2.1233	5.6976	1.0924	4.5151	3.7776	3.5378	2.4604	5.5484	3.0868	6.6311	5.5778	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.533	C1	C2	H9	108.559
C1	C2	H10	109.576	C1	C3	C5	125.236
C1	C3	H11	115.602	C2	C1	C3	112.533
C2	C1	H7	108.559	C2	C1	H8	109.576
C2	C4	C6	125.236	C2	C4	H12	115.602
C3	C1	H7	109.226	C3	C1	H8	109.907
C3	C5	H13	121.756	C3	C5	H14	121.621
C4	C2	H9	109.226	C4	C2	H10	109.907
C4	C6	H15	121.756	C4	C6	H16	121.621
C5	C3	H11	119.158	C6	C4	H12	119.158
H7	C1	H8	106.870	H9	C2	H10	106.870
H13	C5	H14	116.623	H15	C6	H16	116.623

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

using model chemistry: PBEPBE/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	-0.034
2	C	-0.034
3	C	-0.135
4	C	-0.135
5	C	-0.203
6	C	-0.203
7	H	0.066
8	H	0.060
9	H	0.066
10	H	0.060
11	H	0.077
12	H	0.077
13	H	0.094
14	H	0.074
15	H	0.094
16	H	0.074

	x	y	z	Total
	0.000	0.000	-0.283	0.283
CHELPG
AIM
ESP

	x	y	z
x	9.017	1.355	0.000
y	1.355	15.109	0.000
z	0.000	0.000	10.432

<r²>	256.071
(<r²>)^1/2	16.002

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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