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	hartrees
Energy at 0K	-233.096993
Energy at 298.15K	-233.104140
HF Energy	-233.096993
Nuclear repulsion energy	196.716860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3115	24.82
2	A₁	3209	3049	25.99
3	A₁	3197	3038	10.36
4	A₁	3186	3028	2.27
5	A₁	1737	1651	0.01
6	A₁	1663	1581	0.09
7	A₁	1454	1382	0.40
8	A₁	1359	1291	3.60
9	A₁	1303	1238	0.45
10	A₁	1113	1057	1.18
11	A₁	910	865	0.01
12	A₁	394	375	0.02
13	A₁	165	157	0.09
14	A₂	1048	996	0.00
15	A₂	986	937	0.00
16	A₂	932	886	0.00
17	A₂	738	701	0.00
18	A₂	332	316	0.00
19	A₂	155	148	0.00
20	B₁	1035	984	33.63
21	B₁	935	888	98.36
22	B₁	853	811	2.39
23	B₁	607	577	24.72
24	B₁	104	99	0.24
25	B₂	3278	3115	0.12
26	B₂	3196	3038	1.12
27	B₂	3186	3027	10.00
28	B₂	3176	3018	0.00
29	B₂	1723	1637	10.18
30	B₂	1508	1433	8.46
31	B₂	1404	1334	0.03
32	B₂	1317	1252	1.32
33	B₂	1232	1170	2.89
34	B₂	976	927	4.98
35	B₂	691	656	0.25
36	B₂	348	331	11.85

Atom	y (Å)	z (Å)
C1	0.676	0.757
C2	-0.676	0.757
C3	1.546	-0.401
C4	-1.546	-0.401
C5	2.884	-0.319
C6	-2.884	-0.319
H7	1.182	1.722
H8	-1.182	1.722
H9	1.084	-1.386
H10	-1.084	-1.386
H11	3.393	0.643
H12	-3.393	0.643
H13	3.512	-1.205
H14	-3.512	-1.205

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3520	1.4487	2.5060	2.4562	3.7191	1.0896	2.0939	2.1819	2.7734	2.7194	4.0706	3.4480	4.6243
C2	1.3520		2.5060	1.4487	3.7191	2.4562	2.0939	1.0896	2.7734	2.1819	4.0706	2.7194	4.6243	3.4480
C3	1.4487	2.5060		3.0928	1.3403	4.4313	2.1538	3.4573	1.0885	2.8089	2.1213	5.0485	2.1231	5.1215
C4	2.5060	1.4487	3.0928		4.4313	1.3403	3.4573	2.1538	2.8089	1.0885	5.0485	2.1213	5.1215	2.1231
C5	2.4562	3.7191	1.3403	4.4313		5.7682	2.6569	4.5497	2.0930	4.1093	1.0880	6.3503	1.0857	6.4568
C6	3.7191	2.4562	4.4313	1.3403	5.7682		4.5497	2.6569	4.1093	2.0930	6.3503	1.0880	6.4568	1.0857
H7	1.0896	2.0939	2.1538	3.4573	2.6569	4.5497		2.3648	3.1098	3.8468	2.4598	4.7009	3.7402	5.5315
H8	2.0939	1.0896	3.4573	2.1538	4.5497	2.6569	2.3648		3.8468	3.1098	4.7009	2.4598	5.5315	3.7402
H9	2.1819	2.7734	1.0885	2.8089	2.0930	4.1093	3.1098	3.8468		2.1680	3.0741	4.9155	2.4344	4.5992
H10	2.7734	2.1819	2.8089	1.0885	4.1093	2.0930	3.8468	3.1098	2.1680		4.9155	3.0741	4.5992	2.4344
H11	2.7194	4.0706	2.1213	5.0485	1.0880	6.3503	2.4598	4.7009	3.0741	4.9155		6.7860	1.8514	7.1475
H12	4.0706	2.7194	5.0485	2.1213	6.3503	1.0880	4.7009	2.4598	4.9155	3.0741	6.7860		7.1475	1.8514
H13	3.4480	4.6243	2.1231	5.1215	1.0857	6.4568	3.7402	5.5315	2.4344	4.5992	1.8514	7.1475		7.0232
H14	4.6243	3.4480	5.1215	2.1231	6.4568	1.0857	5.5315	3.7402	4.5992	2.4344	7.1475	1.8514	7.0232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.930	C1	C2	H8	117.694
C1	C3	C5	123.405	C1	C3	H9	117.932
C2	C1	C3	126.930	C2	C1	H7	117.694
C2	C4	C6	123.405	C2	C4	H10	117.932
C3	C1	H7	115.376	C3	C5	H11	121.412
C3	C5	H13	121.783	C4	C2	H8	115.376
C4	C6	H12	121.412	C4	C6	H14	121.783
C5	C3	H9	118.664	C6	C4	H10	118.664
H11	C5	H13	116.805	H12	C6	H14	116.805

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)

using model chemistry: PBE1PBE/6-31G*

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	-0.176
2	C	-0.176
3	C	-0.095
4	C	-0.095
5	C	-0.406
6	C	-0.406
7	H	0.164
8	H	0.164
9	H	0.166
10	H	0.166
11	H	0.172
12	H	0.172
13	H	0.175
14	H	0.175

<r²>	232.553
(<r²>)^1/2	15.250

All results from a given calculation for C6H8 ((Z)-hexa-1,3,5-triene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)