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	hartrees
Energy at 0K	-233.086364
Energy at 298.15K	-233.093371
Nuclear repulsion energy	195.737708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3145	20.37
2	A₁	3098	3066	29.16
3	A₁	3088	3056	6.32
4	A₁	3083	3051	1.94
5	A₁	1634	1617	0.00
6	A₁	1579	1563	0.08
7	A₁	1389	1375	0.46
8	A₁	1298	1285	4.52
9	A₁	1251	1238	0.55
10	A₁	1066	1055	0.70
11	A₁	876	867	0.03
12	A₁	381	377	0.03
13	A₁	157	155	0.13
14	A₂	1009	999	0.00
15	A₂	941	931	0.00
16	A₂	882	873	0.00
17	A₂	713	706	0.00
18	A₂	319	316	0.00
19	A₂	159	158	0.00
20	B₁	998	988	25.85
21	B₁	884	875	67.10
22	B₁	828	819	0.94
23	B₁	591	585	16.66
24	B₁	106	105	0.23
25	B₂	3177	3144	0.00
26	B₂	3088	3057	1.34
27	B₂	3081	3050	6.04
28	B₂	3068	3036	0.20
29	B₂	1632	1615	9.17
30	B₂	1442	1427	6.26
31	B₂	1342	1328	0.22
32	B₂	1260	1247	0.53
33	B₂	1184	1172	3.78
34	B₂	940	931	4.22
35	B₂	669	662	0.01
36	B₂	335	331	10.04

Atom	y (Å)	z (Å)
C1	0.682	0.755
C2	-0.682	0.755
C3	1.555	-0.399
C4	-1.555	-0.399
C5	2.903	-0.319
C6	-2.903	-0.319
H7	1.190	1.727
H8	-1.190	1.727
H9	1.089	-1.391
H10	-1.089	-1.391
H11	3.415	0.649
H12	-3.415	0.649
H13	3.534	-1.210
H14	-3.534	-1.210

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3636	1.4469	2.5170	2.4670	3.7421	1.0970	2.1090	2.1837	2.7820	2.7349	4.0979	3.4631	4.6509
C2	1.3636		2.5170	1.4469	3.7421	2.4670	2.1090	1.0970	2.7820	2.1837	4.0979	2.7349	4.6509	3.4631
C3	1.4469	2.5170		3.1108	1.3500	4.4591	2.1570	3.4719	1.0959	2.8247	2.1340	5.0792	2.1382	5.1534
C4	2.5170	1.4469	3.1108		4.4591	1.3500	3.4719	2.1570	2.8247	1.0959	5.0792	2.1340	5.1534	2.1382
C5	2.4670	3.7421	1.3500	4.4591		5.8060	2.6685	4.5755	2.1066	4.1338	1.0944	6.3913	1.0918	6.4981
C6	3.7421	2.4670	4.4591	1.3500	5.8060		4.5755	2.6685	4.1338	2.1066	6.3913	1.0944	6.4981	1.0918
H7	1.0970	2.1090	2.1570	3.4719	2.6685	4.5755		2.3792	3.1193	3.8619	2.4726	4.7289	3.7578	5.5620
H8	2.1090	1.0970	3.4719	2.1570	4.5755	2.6685	2.3792		3.8619	3.1193	4.7289	2.4726	5.5620	3.7578
H9	2.1837	2.7820	1.0959	2.8247	2.1066	4.1338	3.1193	3.8619		2.1788	3.0928	4.9442	2.4510	4.6267
H10	2.7820	2.1837	2.8247	1.0959	4.1338	2.1066	3.8619	3.1193	2.1788		4.9442	3.0928	4.6267	2.4510
H11	2.7349	4.0979	2.1340	5.0792	1.0944	6.3913	2.4726	4.7289	3.0928	4.9442		6.8293	1.8624	7.1927
H12	4.0979	2.7349	5.0792	2.1340	6.3913	1.0944	4.7289	2.4726	4.9442	3.0928	6.8293		7.1927	1.8624
H13	3.4631	4.6509	2.1382	5.1534	1.0918	6.4981	3.7578	5.5620	2.4510	4.6267	1.8624	7.1927		7.0674
H14	4.6509	3.4631	5.1534	2.1382	6.4981	1.0918	5.5620	3.7578	4.6267	2.4510	7.1927	1.8624	7.0674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.140	C1	C2	H8	117.575
C1	C3	C5	123.744	C1	C3	H9	117.697
C2	C1	C3	127.140	C2	C1	H7	117.575
C2	C4	C6	123.744	C2	C4	H10	117.697
C3	C1	H7	115.286	C3	C5	H11	121.270
C3	C5	H13	121.894	C4	C2	H8	115.286
C4	C6	H12	121.270	C4	C6	H14	121.894
C5	C3	H9	118.559	C6	C4	H10	118.559
H11	C5	H13	116.836	H12	C6	H14	116.836

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.082
2	C	-0.082
3	C	-0.011
4	C	-0.011
5	C	-0.344
6	C	-0.344
7	H	0.096
8	H	0.096
9	H	0.098
10	H	0.098
11	H	0.117
12	H	0.117
13	H	0.125
14	H	0.125

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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