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	hartrees
Energy at 0K	-234.285000
Energy at 298.15K	-234.294559
HF Energy	-234.285000
Nuclear repulsion energy	210.617242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3147	6.94
2	A	3070	3052	0.55
3	A	3055	3037	39.06
4	A	3017	2999	19.10
5	A	2940	2923	7.69
6	A	1669	1659	5.07
7	A	1401	1393	3.15
8	A	1376	1368	1.44
9	A	1303	1296	0.05
10	A	1267	1260	1.77
11	A	1193	1186	0.02
12	A	1053	1047	0.07
13	A	1019	1013	1.77
14	A	990	984	7.16
15	A	918	913	0.01
16	A	893	888	13.94
17	A	765	760	0.54
18	A	618	615	6.73
19	A	402	399	0.00
20	A	340	338	0.06
21	A	97	97	0.05
22	A	73	73	0.03
23	B	3165	3147	23.65
24	B	3070	3052	7.20
25	B	3054	3037	14.67
26	B	3000	2982	6.49
27	B	2943	2926	37.34
28	B	1673	1663	20.39
29	B	1414	1406	6.14
30	B	1380	1372	0.11
31	B	1274	1266	0.91
32	B	1256	1249	0.53
33	B	1210	1203	5.01
34	B	1137	1130	2.68
35	B	992	986	17.82
36	B	933	927	6.33
37	B	907	901	1.02
38	B	893	888	46.57
39	B	640	637	16.57
40	B	424	421	1.94
41	B	211	210	0.16
42	B	114	114	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.649	-0.294
C2	0.422	-0.649	-0.294
C3	0.422	1.893	-0.338
C4	-0.422	-1.893	-0.338
C5	0.434	2.856	0.599
C6	-0.434	-2.856	0.599
H7	-1.094	0.629	-1.183
H8	-1.080	0.665	0.600
H9	1.094	-0.629	-1.183
H10	1.080	-0.665	0.600
H11	1.087	1.993	-1.216
H12	-1.087	-1.993	-1.216
H13	1.081	3.742	0.508
H14	-0.210	2.795	1.491
H15	-1.081	-3.742	0.508
H16	0.210	-2.795	1.491

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5479	1.5034	2.5424	2.5302	3.6174	1.1147	1.1106	2.1726	2.1863	2.2208	2.8761	3.5307	2.7996	4.5119	3.9304
C2	1.5479		2.5424	1.5034	3.6174	2.5302	2.1726	2.1863	1.1147	1.1106	2.8761	2.2208	4.5119	3.9304	3.5307	2.7996
C3	1.5034	2.5424		3.8787	1.3440	4.9159	2.1468	2.1549	2.7433	2.8026	1.1063	4.2598	2.1375	2.1354	5.8926	5.0365
C4	2.5424	1.5034	3.8787		4.9159	1.3440	2.7433	2.8026	2.1468	2.1549	4.2598	1.1063	5.8926	5.0365	2.1375	2.1354
C5	2.5302	3.6174	1.3440	4.9159		5.7783	3.2360	2.6638	3.9696	3.5797	2.1136	5.3965	1.1003	1.1025	6.7703	5.7255
C6	3.6174	2.5302	4.9159	1.3440	5.7783		3.9696	3.5797	3.2360	2.6638	5.3965	2.1136	6.7703	5.7255	1.1003	1.1025
H7	1.1147	2.1726	2.1468	2.7433	3.2360	3.9696		1.7834	2.5239	3.0949	2.5727	2.6219	4.1570	3.5531	4.6864	4.5360
H8	1.1106	2.1863	2.1549	2.8026	2.6638	3.5797	1.7834		3.0949	2.5361	3.1240	3.2187	3.7612	2.4675	4.4072	3.7982
H9	2.1726	1.1147	2.7433	2.1468	3.9696	3.2360	2.5239	3.0949		1.7834	2.6219	2.5727	4.6864	4.5360	4.1570	3.5531
H10	2.1863	1.1106	2.8026	2.1549	3.5797	2.6638	3.0949	2.5361	1.7834		3.2187	3.1240	4.4072	3.7982	3.7612	2.4675
H11	2.2208	2.8761	1.1063	4.2598	2.1136	5.3965	2.5727	3.1240	2.6219	3.2187		4.5401	2.4560	3.1077	6.3685	5.5696
H12	2.8761	2.2208	4.2598	1.1063	5.3965	2.1136	2.6219	3.2187	2.5727	3.1240	4.5401		6.3685	5.5696	2.4560	3.1077
H13	3.5307	4.5119	2.1375	5.8926	1.1003	6.7703	4.1570	3.7612	4.6864	4.4072	2.4560	6.3685		1.8791	7.7894	6.6671
H14	2.7996	3.9304	2.1354	5.0365	1.1025	5.7255	3.5531	2.4675	4.5360	3.7982	3.1077	5.5696	1.8791		6.6671	5.6053
H15	4.5119	3.5307	5.8926	2.1375	6.7703	1.1003	4.6864	4.4072	4.1570	3.7612	6.3685	2.4560	7.7894	6.6671		1.8791
H16	3.9304	2.7996	5.0365	2.1354	5.7255	1.1025	4.5360	3.7982	3.5531	2.4675	5.5696	3.1077	6.6671	5.6053	1.8791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.854	C1	C2	H9	108.268
C1	C2	H10	109.552	C1	C3	C5	125.303
C1	C3	H11	115.800	C2	C1	C3	112.854
C2	C1	H7	108.268	C2	C1	H8	109.552
C2	C4	C6	125.303	C2	C4	H12	115.800
C3	C1	H7	109.269	C3	C1	H8	110.146
C3	C5	H13	121.643	C3	C5	H14	121.264
C4	C2	H9	109.269	C4	C2	H10	110.146
C4	C6	H15	121.643	C4	C6	H16	121.264
C5	C3	H11	118.891	C6	C4	H12	118.891
H7	C1	H8	106.536	H9	C2	H10	106.536
H13	C5	H14	117.093	H15	C6	H16	117.093

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

using model chemistry: PBEPBE/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	0.006
2	C	0.006
3	C	-0.092
4	C	-0.092
5	C	-0.003
6	C	-0.003
7	H	0.034
8	H	0.019
9	H	0.034
10	H	0.019
11	H	-0.007
12	H	-0.007
13	H	0.025
14	H	0.017
15	H	0.025
16	H	0.017

	x	y	z	Total
	0.000	0.000	-0.286	0.286
CHELPG
AIM
ESP

	x	y	z
x	7.679	1.771	0.000
y	1.771	13.853	0.000
z	0.000	0.000	9.549

<r²>	257.598
(<r²>)^1/2	16.050

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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