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	hartrees
Energy at 0K	-234.327643
Energy at 298.15K	-234.337388
HF Energy	-234.327643
Nuclear repulsion energy	212.080630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3133	5.52
2	A	3162	3040	0.16
3	A	3149	3028	33.42
4	A	3110	2991	19.04
5	A	3034	2917	7.00
6	A	1739	1672	5.35
7	A	1452	1396	4.07
8	A	1427	1372	2.16
9	A	1359	1307	0.02
10	A	1309	1258	1.47
11	A	1234	1187	0.01
12	A	1089	1047	0.00
13	A	1064	1023	2.41
14	A	1029	989	7.26
15	A	950	914	1.44
16	A	938	902	15.49
17	A	786	755	0.49
18	A	640	615	7.63
19	A	413	397	0.00
20	A	351	338	0.07
21	A	100	96	0.04
22	A	75	73	0.02
23	B	3258	3133	19.38
24	B	3162	3040	6.94
25	B	3149	3027	11.52
26	B	3092	2973	4.93
27	B	3037	2920	37.16
28	B	1742	1675	19.20
29	B	1464	1408	8.29
30	B	1427	1372	0.40
31	B	1316	1266	0.79
32	B	1299	1249	0.17
33	B	1251	1203	4.02
34	B	1176	1131	2.63
35	B	1031	992	18.90
36	B	965	928	4.54
37	B	941	904	42.08
38	B	936	900	14.64
39	B	663	638	17.08
40	B	436	419	1.85
41	B	215	207	0.17
42	B	116	112	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.643	-0.297
C2	0.420	-0.643	-0.297
C3	0.420	1.881	-0.334
C4	-0.420	-1.881	-0.334
C5	0.423	2.836	0.597
C6	-0.423	-2.836	0.597
H7	-1.086	0.628	-1.180
H8	-1.074	0.657	0.590
H9	1.086	-0.628	-1.180
H10	1.074	-0.657	0.590
H11	1.086	1.984	-1.201
H12	-1.086	-1.984	-1.201
H13	1.065	3.716	0.512
H14	-0.223	2.772	1.479
H15	-1.065	-3.716	0.512
H16	0.223	-2.772	1.479

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5353	1.4962	2.5244	2.5135	3.5917	1.1061	1.1024	2.1587	2.1697	2.2095	2.8568	3.5071	2.7794	4.4798	3.9023
C2	1.5353		2.5244	1.4962	3.5917	2.5135	2.1587	2.1697	1.1061	1.1024	2.8568	2.2095	4.4798	3.9023	3.5071	2.7794
C3	1.4962	2.5244		3.8548	1.3336	4.8813	2.1334	2.1409	2.7302	2.7795	1.0981	4.2375	2.1208	2.1196	5.8519	4.9979
C4	2.5244	1.4962	3.8548		4.8813	1.3336	2.7302	2.7795	2.1334	2.1409	4.2375	1.0981	5.8519	4.9979	2.1208	2.1196
C5	2.5135	3.5917	1.3336	4.8813		5.7343	3.2106	2.6435	3.9488	3.5531	2.0971	5.3608	1.0925	1.0946	6.7190	5.6805
C6	3.5917	2.5135	4.8813	1.3336	5.7343		3.9488	3.5531	3.2106	2.6435	5.3608	2.0971	6.7190	5.6805	1.0925	1.0946
H7	1.1061	2.1587	2.1334	2.7302	3.2106	3.9488		1.7701	2.5083	3.0737	2.5603	2.6118	4.1256	3.5228	4.6615	4.5100
H8	1.1024	2.1697	2.1409	2.7795	2.6435	3.5531	1.7701		3.0737	2.5183	3.1037	3.1909	3.7331	2.4471	4.3737	3.7726
H9	2.1587	1.1061	2.7302	2.1334	3.9488	3.2106	2.5083	3.0737		1.7701	2.6118	2.5603	4.6615	4.5100	4.1256	3.5228
H10	2.1697	1.1024	2.7795	2.1409	3.5531	2.6435	3.0737	2.5183	1.7701		3.1909	3.1037	4.3737	3.7726	3.7331	2.4471
H11	2.2095	2.8568	1.0981	4.2375	2.0971	5.3608	2.5603	3.1037	2.6118	3.1909		4.5233	2.4358	3.0844	6.3281	5.5268
H12	2.8568	2.2095	4.2375	1.0981	5.3608	2.0971	2.6118	3.1909	2.5603	3.1037	4.5233		6.3281	5.5268	2.4358	3.0844
H13	3.5071	4.4798	2.1208	5.8519	1.0925	6.7190	4.1256	3.7331	4.6615	4.3737	2.4358	6.3281		1.8662	7.7307	6.6136
H14	2.7794	3.9023	2.1196	4.9979	1.0946	5.6805	3.5228	2.4471	4.5100	3.7726	3.0844	5.5268	1.8662		6.6136	5.5624
H15	4.4798	3.5071	5.8519	2.1208	6.7190	1.0925	4.6615	4.3737	4.1256	3.7331	6.3281	2.4358	7.7307	6.6136		1.8662
H16	3.9023	2.7794	4.9979	2.1196	5.6805	1.0946	4.5100	3.7726	3.5228	2.4471	5.5268	3.0844	6.6136	5.5624	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.748	C1	C2	H9	108.525
C1	C2	H10	109.590	C1	C3	C5	125.204
C1	C3	H11	115.936	C2	C1	C3	112.748
C2	C1	H7	108.525	C2	C1	H8	109.590
C2	C4	C6	125.204	C2	C4	H12	115.936
C3	C1	H7	109.214	C3	C1	H8	110.019
C3	C5	H13	121.574	C3	C5	H14	121.284
C4	C2	H9	109.214	C4	C2	H10	110.019
C4	C6	H15	121.574	C4	C6	H16	121.284
C5	C3	H11	118.856	C6	C4	H12	118.856
H7	C1	H8	106.541	H9	C2	H10	106.541
H13	C5	H14	117.141	H15	C6	H16	117.141

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

using model chemistry: PBE1PBE/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	-0.024
2	C	-0.024
3	C	-0.121
4	C	-0.121
5	C	-0.029
6	C	-0.029
7	H	0.048
8	H	0.036
9	H	0.048
10	H	0.036
11	H	0.014
12	H	0.014
13	H	0.042
14	H	0.034
15	H	0.042
16	H	0.034

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

	x	y	z
x	7.413	1.581	0.000
y	1.581	13.153	0.000
z	0.000	0.000	9.304

<r²>	254.168
(<r²>)^1/2	15.943

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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