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	hartrees
Energy at 0K	-234.387723
Energy at 298.15K	-234.379255
HF Energy	-234.611800
Nuclear repulsion energy	211.660232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3105	10.41
2	A	3156	3030	3.07
3	A	3135	3011	44.27
4	A	3088	2965	26.26
5	A	3015	2896	12.44
6	A	1732	1663	4.68
7	A	1508	1448	2.03
8	A	1472	1414	1.62
9	A	1384	1329	0.58
10	A	1336	1283	1.24
11	A	1254	1204	0.19
12	A	1099	1055	0.04
13	A	1038	997	2.66
14	A	1030	989	5.97
15	A	956	918	0.35
16	A	939	902	16.24
17	A	792	761	0.39
18	A	634	609	5.88
19	A	416	400	0.01
20	A	348	334	0.07
21	A	100	96	0.02
22	A	75	72	0.03
23	B	3233	3105	34.75
24	B	3155	3030	10.46
25	B	3135	3010	16.95
26	B	3072	2950	9.56
27	B	3018	2898	42.25
28	B	1735	1666	13.53
29	B	1523	1463	4.85
30	B	1475	1416	0.16
31	B	1342	1289	0.54
32	B	1326	1273	0.14
33	B	1289	1238	6.08
34	B	1189	1142	1.80
35	B	1039	998	17.54
36	B	971	932	4.52
37	B	940	903	58.21
38	B	937	900	0.23
39	B	664	637	16.05
40	B	437	420	1.97
41	B	219	210	0.19
42	B	116	111	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.648	-0.294
C2	0.423	-0.648	-0.294
C3	0.423	1.892	-0.337
C4	-0.423	-1.892	-0.337
C5	0.440	2.843	0.597
C6	-0.440	-2.843	0.597
H7	-1.091	0.629	-1.169
H8	-1.068	0.662	0.593
H9	1.091	-0.629	-1.169
H10	1.068	-0.662	0.593
H11	1.073	1.992	-1.209
H12	-1.073	-1.992	-1.209
H13	1.078	3.719	0.512
H14	-0.188	2.784	1.483
H15	-1.078	-3.719	0.512
H16	0.188	-2.784	1.483

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5471	1.5047	2.5397	2.5213	3.6025	1.1009	1.0969	2.1647	2.1736	2.2095	2.8686	3.5120	2.7890	4.4882	3.9129
C2	1.5471		2.5397	1.5047	3.6025	2.5213	2.1647	2.1736	1.1009	1.0969	2.8686	2.2095	4.4882	3.9129	3.5120	2.7890
C3	1.5047	2.5397		3.8765	1.3333	4.9022	2.1394	2.1446	2.7369	2.7933	1.0920	4.2521	2.1188	2.1178	5.8693	5.0231
C4	2.5397	1.5047	3.8765		4.9022	1.3333	2.7369	2.7933	2.1394	2.1446	4.2521	1.0920	5.8693	5.0231	2.1188	2.1178
C5	2.5213	3.6025	1.3333	4.9022		5.7534	3.2192	2.6514	3.9489	3.5606	2.0939	5.3784	1.0869	1.0885	6.7353	5.7019
C6	3.6025	2.5213	4.9022	1.3333	5.7534		3.9489	3.5606	3.2192	2.6514	5.3784	2.0939	6.7353	5.7019	1.0869	1.0885
H7	1.1009	2.1647	2.1394	2.7369	3.2192	3.9489		1.7627	2.5179	3.0709	2.5576	2.6214	4.1326	3.5348	4.6612	4.5078
H8	1.0969	2.1736	2.1446	2.7933	2.6514	3.5606	1.7627		3.0709	2.5126	3.0983	3.2081	3.7357	2.4636	4.3813	3.7744
H9	2.1647	1.1009	2.7369	2.1394	3.9489	3.2192	2.5179	3.0709		1.7627	2.6214	2.5576	4.6612	4.5078	4.1326	3.5348
H10	2.1736	1.0969	2.7933	2.1446	3.5606	2.6514	3.0709	2.5126	1.7627		3.2081	3.0983	4.3813	3.7744	3.7357	2.4636
H11	2.2095	2.8686	1.0920	4.2521	2.0939	5.3784	2.5576	3.0983	2.6214	3.2081		4.5255	2.4378	3.0768	6.3406	5.5537
H12	2.8686	2.2095	4.2521	1.0920	5.3784	2.0939	2.6214	3.2081	2.5576	3.0983	4.5255		6.3406	5.5537	2.4378	3.0768
H13	3.5120	4.4882	2.1188	5.8693	1.0869	6.7353	4.1326	3.7357	4.6612	4.3813	2.4378	6.3406		1.8496	7.7435	6.6347
H14	2.7890	3.9129	2.1178	5.0231	1.0885	5.7019	3.5348	2.4636	4.5078	3.7744	3.0768	5.5537	1.8496		6.6347	5.5809
H15	4.4882	3.5120	5.8693	2.1188	6.7353	1.0869	4.6612	4.3813	4.1326	3.7357	6.3406	2.4378	7.7435	6.6347		1.8496
H16	3.9129	2.7890	5.0231	2.1178	5.7019	1.0885	4.5078	3.7744	3.5348	2.4636	5.5537	3.0768	6.6347	5.5809	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.654	C1	C2	H9	108.599
C1	C2	H10	109.434	C1	C3	C5	125.312
C1	C3	H11	115.537	C2	C1	C3	112.654
C2	C1	H7	108.599	C2	C1	H8	109.434
C2	C4	C6	125.312	C2	C4	H12	115.537
C3	C1	H7	109.343	C3	C1	H8	109.928
C3	C5	H13	121.875	C3	C5	H14	121.764
C4	C2	H9	109.343	C4	C2	H10	109.928
C4	C6	H15	121.875	C4	C6	H16	121.764
C5	C3	H11	119.147	C6	C4	H12	119.147
H7	C1	H8	106.699	H9	C2	H10	106.699
H13	C5	H14	116.360	H15	C6	H16	116.360

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

using model chemistry: G3B3

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	-0.302
2	C	-0.302
3	C	-0.042
4	C	-0.042
5	C	-0.340
6	C	-0.340
7	H	0.142
8	H	0.146
9	H	0.142
10	H	0.146
11	H	0.123
12	H	0.123
13	H	0.138
14	H	0.135
15	H	0.138
16	H	0.135

	x	y	z	Total
	0.000	0.000	-0.260	0.260
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>	255.500
(<r²>)^1/2	15.984

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

using model chemistry: G3B3

States and conformations

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