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	hartrees
Energy at 0K	-234.355227
Energy at 298.15K	-234.364803
HF Energy	-234.355227
Nuclear repulsion energy	211.488046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3115	7.08
2	A	3065	3030	3.15
3	A	3050	3015	37.08
4	A	3011	2976	17.49
5	A	2939	2905	6.70
6	A	1658	1639	6.58
7	A	1429	1412	3.52
8	A	1403	1387	2.38
9	A	1311	1296	0.17
10	A	1285	1270	1.18
11	A	1205	1191	0.04
12	A	1060	1048	0.00
13	A	1007	996	1.08
14	A	992	981	10.22
15	A	926	915	0.14
16	A	903	892	20.50
17	A	764	755	0.36
18	A	617	610	8.61
19	A	403	399	0.01
20	A	340	336	0.17
21	A	95	94	0.05
22	A	71	71	0.04
23	B	3151	3115	23.74
24	B	3065	3030	7.25
25	B	3049	3015	14.42
26	B	2993	2959	7.11
27	B	2944	2910	33.38
28	B	1661	1642	27.10
29	B	1442	1425	10.89
30	B	1407	1391	0.13
31	B	1290	1275	0.84
32	B	1267	1253	0.80
33	B	1228	1214	1.19
34	B	1144	1131	3.00
35	B	994	983	24.46
36	B	934	923	6.48
37	B	913	903	0.55
38	B	903	893	68.28
39	B	644	636	23.64
40	B	427	422	1.80
41	B	212	209	0.23
42	B	111	110	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.289
C2	0.422	-0.648	-0.289
C3	0.422	1.888	-0.338
C4	-0.422	-1.888	-0.338
C5	0.438	2.848	0.592
C6	-0.438	-2.848	0.592
H7	-1.092	0.627	-1.168
H8	-1.069	0.666	0.603
H9	1.092	-0.627	-1.168
H10	1.069	-0.666	0.603
H11	1.078	1.985	-1.212
H12	-1.078	-1.985	-1.212
H13	1.080	3.726	0.500
H14	-0.197	2.792	1.481
H15	-1.080	-3.726	0.500
H16	0.197	-2.792	1.481

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5465	1.5003	2.5364	2.5209	3.6055	1.1056	1.1017	2.1659	2.1778	2.2109	2.8660	3.5144	2.7892	4.4932	3.9179
C2	1.5465		2.5364	1.5003	3.6055	2.5209	2.1659	2.1778	1.1056	1.1017	2.8660	2.2109	4.4932	3.9179	3.5144	2.7892
C3	1.5003	2.5364		3.8688	1.3368	4.9023	2.1379	2.1448	2.7320	2.7970	1.0976	4.2438	2.1246	2.1233	5.8713	5.0259
C4	2.5364	1.5003	3.8688		4.9023	1.3368	2.7320	2.7970	2.1379	2.1448	4.2438	1.0976	5.8713	5.0259	2.1246	2.1233
C5	2.5209	3.6055	1.3368	4.9023		5.7631	3.2203	2.6520	3.9501	3.5700	2.1003	5.3766	1.0916	1.0937	6.7476	5.7148
C6	3.6055	2.5209	4.9023	1.3368	5.7631		3.9501	3.5700	3.2203	2.6520	5.3766	2.1003	6.7476	5.7148	1.0916	1.0937
H7	1.1056	2.1659	2.1379	2.7320	3.2203	3.9501		1.7708	2.5192	3.0783	2.5603	2.6121	4.1356	3.5361	4.6618	4.5132
H8	1.1017	2.1778	2.1448	2.7970	2.6520	3.5700	1.7708		3.0783	2.5185	3.1052	3.2120	3.7408	2.4604	4.3929	3.7855
H9	2.1659	1.1056	2.7320	2.1379	3.9501	3.2203	2.5192	3.0783		1.7708	2.6121	2.5603	4.6618	4.5132	4.1356	3.5361
H10	2.1778	1.1017	2.7970	2.1448	3.5700	2.6520	3.0783	2.5185	1.7708		3.2120	3.1052	4.3929	3.7855	3.7408	2.4604
H11	2.2109	2.8660	1.0976	4.2438	2.1003	5.3766	2.5603	3.1052	2.6121	3.2120		4.5169	2.4423	3.0872	6.3403	5.5538
H12	2.8660	2.2109	4.2438	1.0976	5.3766	2.1003	2.6121	3.2120	2.5603	3.1052	4.5169		6.3403	5.5538	2.4423	3.0872
H13	3.5144	4.4932	2.1246	5.8713	1.0916	6.7476	4.1356	3.7408	4.6618	4.3929	2.4423	6.3403		1.8613	7.7587	6.6503
H14	2.7892	3.9179	2.1233	5.0259	1.0937	5.7148	3.5361	2.4604	4.5132	3.7855	3.0872	5.5538	1.8613		6.6503	5.5980
H15	4.4932	3.5144	5.8713	2.1246	6.7476	1.0916	4.6618	4.3929	4.1356	3.7408	6.3403	2.4423	7.7587	6.6503		1.8613
H16	3.9179	2.7892	5.0259	2.1233	5.7148	1.0937	4.5132	3.7855	3.5361	2.4604	5.5538	3.0872	6.6503	5.5980	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.698	C1	C2	H9	108.360
C1	C2	H10	109.498	C1	C3	C5	125.283
C1	C3	H11	115.781	C2	C1	C3	112.698
C2	C1	H7	108.360	C2	C1	H8	109.498
C2	C4	C6	125.283	C2	C4	H12	115.781
C3	C1	H7	109.316	C3	C1	H8	110.086
C3	C5	H13	121.746	C3	C5	H14	121.440
C4	C2	H9	109.316	C4	C2	H10	110.086
C4	C6	H15	121.746	C4	C6	H16	121.440
C5	C3	H11	118.932	C6	C4	H12	118.932
H7	C1	H8	106.689	H9	C2	H10	106.689
H13	C5	H14	116.813	H15	C6	H16	116.813

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

using model chemistry: PBEPBEultrafine/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	-0.253
2	C	-0.253
3	C	-0.073
4	C	-0.073
5	C	-0.267
6	C	-0.267
7	H	0.131
8	H	0.122
9	H	0.131
10	H	0.122
11	H	0.116
12	H	0.116
13	H	0.111
14	H	0.114
15	H	0.111
16	H	0.114

	x	y	z	Total
	0.000	0.000	-0.282	0.282
CHELPG
AIM
ESP

	x	y	z
x	8.659	1.389	0.000
y	1.389	14.713	0.000
z	0.000	0.000	10.279

<r²>	256.433
(<r²>)^1/2	16.014

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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