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	hartrees
Energy at 0K	-234.284988
Energy at 298.15K	-234.294529
HF Energy	-234.284988
Nuclear repulsion energy	210.616763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3146	6.94
2	A	3069	3051	0.43
3	A	3054	3037	39.09
4	A	3015	2998	19.42
5	A	2939	2922	7.57
6	A	1669	1659	5.09
7	A	1401	1393	3.24
8	A	1377	1370	1.34
9	A	1303	1295	0.05
10	A	1269	1261	1.79
11	A	1193	1186	0.01
12	A	1052	1046	0.07
13	A	1019	1013	1.79
14	A	990	984	7.10
15	A	919	914	0.00
16	A	893	887	13.79
17	A	764	759	0.52
18	A	618	614	6.72
19	A	400	398	0.00
20	A	340	338	0.06
21	A	95	94	0.05
22	A	72	72	0.02
23	B	3164	3146	23.70
24	B	3069	3051	7.20
25	B	3054	3036	14.50
26	B	2998	2981	6.45
27	B	2942	2925	37.49
28	B	1672	1663	20.46
29	B	1413	1405	6.10
30	B	1381	1373	0.09
31	B	1275	1267	0.86
32	B	1254	1247	0.63
33	B	1208	1201	4.94
34	B	1137	1130	2.68
35	B	991	986	17.92
36	B	932	926	6.32
37	B	909	903	0.98
38	B	893	888	46.80
39	B	640	636	16.53
40	B	423	420	1.94
41	B	210	209	0.17
42	B	111	110	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	-0.339
C4	-0.422	-1.893	-0.339
C5	0.437	2.856	0.599
C6	-0.437	-2.856	0.599
H7	-1.095	0.629	-1.182
H8	-1.079	0.665	0.601
H9	1.095	-0.629	-1.182
H10	1.079	-0.665	0.601
H11	1.085	1.993	-1.218
H12	-1.085	-1.993	-1.218
H13	1.084	3.741	0.506
H14	-0.205	2.795	1.493
H15	-1.084	-3.741	0.506
H16	0.205	-2.795	1.493

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5478	1.5034	2.5422	2.5306	3.6168	1.1147	1.1106	2.1727	2.1862	2.2207	2.8767	3.5309	2.8008	4.5110	3.9300
C2	1.5478		2.5422	1.5034	3.6168	2.5306	2.1727	2.1862	1.1147	1.1106	2.8767	2.2207	4.5110	3.9300	3.5309	2.8008
C3	1.5034	2.5422		3.8785	1.3440	4.9159	2.1467	2.1550	2.7427	2.8030	1.1064	4.2596	2.1373	2.1358	5.8923	5.0375
C4	2.5422	1.5034	3.8785		4.9159	1.3440	2.7427	2.8030	2.1467	2.1550	4.2596	1.1064	5.8923	5.0375	2.1373	2.1358
C5	2.5306	3.6168	1.3440	4.9159		5.7782	3.2369	2.6646	3.9682	3.5788	2.1133	5.3972	1.1003	1.1025	6.7704	5.7257
C6	3.6168	2.5306	4.9159	1.3440	5.7782		3.9682	3.5788	3.2369	2.6646	5.3972	2.1133	6.7704	5.7257	1.1003	1.1025
H7	1.1147	2.1727	2.1467	2.7427	3.2369	3.9682		1.7835	2.5246	3.0949	2.5718	2.6220	4.1574	3.5555	4.6844	4.5350
H8	1.1106	2.1862	2.1550	2.8030	2.6646	3.5788	1.7835		3.0949	2.5354	3.1239	3.2207	3.7620	2.4695	4.4066	3.7966
H9	2.1727	1.1147	2.7427	2.1467	3.9682	3.2369	2.5246	3.0949		1.7835	2.6220	2.5718	4.6844	4.5350	4.1574	3.5555
H10	2.1862	1.1106	2.8030	2.1550	3.5788	2.6646	3.0949	2.5354	1.7835		3.2207	3.1239	4.4066	3.7966	3.7620	2.4695
H11	2.2207	2.8767	1.1064	4.2596	2.1133	5.3972	2.5718	3.1239	2.6220	3.2207		4.5386	2.4553	3.1078	6.3685	5.5722
H12	2.8767	2.2207	4.2596	1.1064	5.3972	2.1133	2.6220	3.2207	2.5718	3.1239	4.5386		6.3685	5.5722	2.4553	3.1078
H13	3.5309	4.5110	2.1373	5.8923	1.1003	6.7704	4.1574	3.7620	4.6844	4.4066	2.4553	6.3685		1.8790	7.7895	6.6679
H14	2.8008	3.9300	2.1358	5.0375	1.1025	5.7257	3.5555	2.4695	4.5350	3.7966	3.1078	5.5722	1.8790		6.6679	5.6045
H15	4.5110	3.5309	5.8923	2.1373	6.7704	1.1003	4.6844	4.4066	4.1574	3.7620	6.3685	2.4553	7.7895	6.6679		1.8790
H16	3.9300	2.8008	5.0375	2.1358	5.7257	1.1025	4.5350	3.7966	3.5555	2.4695	5.5722	3.1078	6.6679	5.6045	1.8790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.848	C1	C2	H9	108.277
C1	C2	H10	109.548	C1	C3	C5	125.339
C1	C3	H11	115.789	C2	C1	C3	112.848
C2	C1	H7	108.277	C2	C1	H8	109.548
C2	C4	C6	125.339	C2	C4	H12	115.789
C3	C1	H7	109.261	C3	C1	H8	110.153
C3	C5	H13	121.627	C3	C5	H14	121.297
C4	C2	H9	109.261	C4	C2	H10	110.153
C4	C6	H15	121.627	C4	C6	H16	121.297
C5	C3	H11	118.865	C6	C4	H12	118.865
H7	C1	H8	106.540	H9	C2	H10	106.540
H13	C5	H14	117.075	H15	C6	H16	117.075

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

using model chemistry: PBEPBEultrafine/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	-0.285	0.285
CHELPG
AIM
ESP

	x	y	z
x	7.676	1.781	0.000
y	1.781	13.849	0.000
z	0.000	0.000	9.556

<r²>	257.592
(<r²>)^1/2	16.050

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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