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	hartrees
Energy at 0K	-234.425304
Energy at 298.15K	-234.416951
HF Energy	-234.631915
Nuclear repulsion energy	212.029387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3110	8.43
2	A	3142	3032	1.33
3	A	3125	3016	37.92
4	A	3076	2968	24.14
5	A	3003	2898	10.04
6	A	1716	1656	4.83
7	A	1479	1427	3.04
8	A	1451	1400	1.61
9	A	1362	1314	0.38
10	A	1327	1280	1.09
11	A	1240	1196	0.05
12	A	1089	1051	0.05
13	A	1040	1004	4.11
14	A	1026	991	3.45
15	A	952	919	5.72
16	A	944	911	8.97
17	A	786	758	0.39
18	A	636	614	5.52
19	A	413	398	0.01
20	A	348	336	0.03
21	A	99	96	0.02
22	A	75	72	0.04
23	B	3223	3110	26.36
24	B	3142	3032	8.00
25	B	3125	3015	14.11
26	B	3059	2952	8.50
27	B	3006	2901	37.39
28	B	1719	1659	15.35
29	B	1494	1442	4.65
30	B	1455	1404	0.15
31	B	1331	1284	0.55
32	B	1311	1265	0.26
33	B	1274	1229	7.18
34	B	1178	1137	1.56
35	B	1044	1007	14.49
36	B	962	928	3.87
37	B	948	915	50.18
38	B	932	900	0.14
39	B	667	644	13.88
40	B	435	420	2.38
41	B	217	209	0.20
42	B	117	113	0.12

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	-0.335
C4	-0.422	-1.888	-0.335
C5	0.440	2.842	0.590
C6	-0.440	-2.842	0.590
H7	-1.090	0.626	-1.163
H8	-1.066	0.663	0.597
H9	1.090	-0.626	-1.163
H10	1.066	-0.663	0.597
H11	1.073	1.981	-1.205
H12	-1.073	-1.981	-1.205
H13	1.078	3.715	0.503
H14	-0.190	2.790	1.474
H15	-1.078	-3.715	0.503
H16	0.190	-2.790	1.474

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5464	1.5015	2.5363	2.5164	3.5989	1.0997	1.0957	2.1615	2.1728	2.2030	2.8585	3.5053	2.7840	4.4822	3.9114
C2	1.5464		2.5363	1.5015	3.5989	2.5164	2.1615	2.1728	1.0997	1.0957	2.8585	2.2030	4.4822	3.9114	3.5053	2.7840
C3	1.5015	2.5363		3.8697	1.3292	4.8965	2.1368	2.1416	2.7295	2.7920	1.0905	4.2381	2.1142	2.1123	5.8609	5.0209
C4	2.5363	1.5015	3.8697		4.8965	1.3292	2.7295	2.7920	2.1368	2.1416	4.2381	1.0905	5.8609	5.0209	2.1142	2.1123
C5	2.5164	3.5989	1.3292	4.8965		5.7519	3.2134	2.6487	3.9397	3.5611	2.0899	5.3640	1.0849	1.0867	6.7311	5.7061
C6	3.5989	2.5164	4.8965	1.3292	5.7519		3.9397	3.5611	3.2134	2.6487	5.3640	2.0899	6.7311	5.7061	1.0849	1.0867
H7	1.0997	2.1615	2.1368	2.7295	3.2134	3.9397		1.7604	2.5138	3.0675	2.5529	2.6067	4.1254	3.5277	4.6492	4.5006
H8	1.0957	2.1728	2.1416	2.7920	2.6487	3.5611	1.7604		3.0675	2.5120	3.0923	3.2001	3.7311	2.4612	4.3795	3.7778
H9	2.1615	1.0997	2.7295	2.1368	3.9397	3.2134	2.5138	3.0675		1.7604	2.6067	2.5529	4.6492	4.5006	4.1254	3.5277
H10	2.1728	1.0957	2.7920	2.1416	3.5611	2.6487	3.0675	2.5120	1.7604		3.2001	3.0923	4.3795	3.7778	3.7311	2.4612
H11	2.2030	2.8585	1.0905	4.2381	2.0899	5.3640	2.5529	3.0923	2.6067	3.2001		4.5054	2.4343	3.0709	6.3235	5.5421
H12	2.8585	2.2030	4.2381	1.0905	5.3640	2.0899	2.6067	3.2001	2.5529	3.0923	4.5054		6.3235	5.5421	2.4343	3.0709
H13	3.5053	4.4822	2.1142	5.8609	1.0849	6.7311	4.1254	3.7311	4.6492	4.3795	2.4343	6.3235		1.8463	7.7366	6.6364
H14	2.7840	3.9114	2.1123	5.0209	1.0867	5.7061	3.5277	2.4612	4.5006	3.7778	3.0709	5.5421	1.8463		6.6364	5.5921
H15	4.4822	3.5053	5.8609	2.1142	6.7311	1.0849	4.6492	4.3795	4.1254	3.7311	6.3235	2.4343	7.7366	6.6364		1.8463
H16	3.9114	2.7840	5.0209	2.1123	5.7061	1.0867	4.5006	3.7778	3.5277	2.4612	5.5421	3.0709	6.6364	5.5921	1.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.589	C1	C2	H9	108.557
C1	C2	H10	109.499	C1	C3	C5	125.362
C1	C3	H11	115.404	C2	C1	C3	112.589
C2	C1	H7	108.557	C2	C1	H8	109.499
C2	C4	C6	125.362	C2	C4	H12	115.404
C3	C1	H7	109.365	C3	C1	H8	109.924
C3	C5	H13	121.894	C3	C5	H14	121.748
C4	C2	H9	109.365	C4	C2	H10	109.924
C4	C6	H15	121.894	C4	C6	H16	121.748
C5	C3	H11	119.229	C6	C4	H12	119.229
H7	C1	H8	106.726	H9	C2	H10	106.726
H13	C5	H14	116.358	H15	C6	H16	116.358

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

using model chemistry: G4

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	-0.220
2	C	-0.220
3	C	0.033
4	C	0.033
5	C	-0.318
6	C	-0.318
7	H	0.104
8	H	0.105
9	H	0.104
10	H	0.105
11	H	0.085
12	H	0.085
13	H	0.110
14	H	0.103
15	H	0.110
16	H	0.103

	x	y	z	Total
	0.000	0.000	-0.267	0.267
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	254.946
(<r²>)^1/2	15.967

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

using model chemistry: G4

States and conformations

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