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	hartrees
Energy at 0K	-233.363301
Energy at 298.15K	-233.370529
Nuclear repulsion energy	194.982428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3140	55.22
2	A₁	3193	3070	47.04
3	A₁	3181	3058	4.99
4	A₁	3157	3035	3.71
5	A₁	1693	1627	0.00
6	A₁	1619	1557	0.05
7	A₁	1453	1396	0.80
8	A₁	1355	1302	3.89
9	A₁	1304	1253	0.54
10	A₁	1112	1069	5.04
11	A₁	900	866	0.40
12	A₁	396	381	0.00
13	A₁	166	160	0.03
14	A₂	1053	1013	0.00
15	A₂	1014	974	0.00
16	A₂	975	937	0.00
17	A₂	738	709	0.00
18	A₂	342	328	0.00
19	A₂	161	155	0.00
20	B₁	1039	999	27.11
21	B₁	986	948	209.19
22	B₁	869	835	5.51
23	B₁	612	589	39.48
24	B₁	111	107	0.37
25	B₂	3266	3139	0.50
26	B₂	3176	3054	1.51
27	B₂	3158	3036	10.36
28	B₂	3152	3030	0.94
29	B₂	1678	1613	26.19
30	B₂	1501	1443	13.17
31	B₂	1400	1346	0.22
32	B₂	1316	1265	0.14
33	B₂	1225	1178	4.20
34	B₂	975	938	6.73
35	B₂	693	666	0.24
36	B₂	353	339	11.39

Atom	y (Å)	z (Å)
C1	0.684	0.776
C2	-0.684	0.776
C3	1.554	-0.401
C4	-1.554	-0.401
C5	2.910	-0.333
C6	-2.910	-0.333
H7	1.196	1.739
H8	-1.196	1.739
H9	1.082	-1.383
H10	-1.082	-1.383
H11	3.433	0.622
H12	-3.433	0.622
H13	3.527	-1.228
H14	-3.527	-1.228

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3680	1.4630	2.5282	2.4869	3.7612	1.0911	2.1128	2.1949	2.7888	2.7534	4.1200	3.4783	4.6636
C2	1.3680		2.5282	1.4630	3.7612	2.4869	2.1128	1.0911	2.7888	2.1949	4.1200	2.7534	4.6636	3.4783
C3	1.4630	2.5282		3.1077	1.3579	4.4644	2.1692	3.4846	1.0897	2.8128	2.1396	5.0908	2.1398	5.1480
C4	2.5282	1.4630	3.1077		4.4644	1.3579	3.4846	2.1692	2.8128	1.0897	5.0908	2.1396	5.1480	2.1398
C5	2.4869	3.7612	1.3579	4.4644		5.8201	2.6889	4.5997	2.1080	4.1277	1.0892	6.4147	1.0870	6.4992
C6	3.7612	2.4869	4.4644	1.3579	5.8201		4.5997	2.6889	4.1277	2.1080	6.4147	1.0892	6.4992	1.0870
H7	1.0911	2.1128	2.1692	3.4846	2.6889	4.5997		2.3929	3.1239	3.8648	2.5000	4.7624	3.7730	5.5782
H8	2.1128	1.0911	3.4846	2.1692	4.5997	2.6889	2.3929		3.8648	3.1239	4.7624	2.5000	5.5782	3.7730
H9	2.1949	2.7888	1.0897	2.8128	2.1080	4.1277	3.1239	3.8648		2.1638	3.0900	4.9402	2.4502	4.6118
H10	2.7888	2.1949	2.8128	1.0897	4.1277	2.1080	3.8648	3.1239	2.1638		4.9402	3.0900	4.6118	2.4502
H11	2.7534	4.1200	2.1396	5.0908	1.0892	6.4147	2.5000	4.7624	3.0900	4.9402		6.8663	1.8524	7.2021
H12	4.1200	2.7534	5.0908	2.1396	6.4147	1.0892	4.7624	2.5000	4.9402	3.0900	6.8663		7.2021	1.8524
H13	3.4783	4.6636	2.1398	5.1480	1.0870	6.4992	3.7730	5.5782	2.4502	4.6118	1.8524	7.2021		7.0545
H14	4.6636	3.4783	5.1480	2.1398	6.4992	1.0870	5.5782	3.7730	4.6118	2.4502	7.2021	1.8524	7.0545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.483	C1	C2	H8	118.013
C1	C3	C5	123.637	C1	C3	H9	117.853
C2	C1	C3	126.483	C2	C1	H7	118.013
C2	C4	C6	123.637	C2	C4	H10	117.853
C3	C1	H7	115.505	C3	C5	H11	121.550
C3	C5	H13	121.753	C4	C2	H8	115.505
C4	C6	H12	121.550	C4	C6	H14	121.753
C5	C3	H9	118.510	C6	C4	H10	118.510
H11	C5	H13	116.697	H12	C6	H14	116.697

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

using model chemistry: B3LYP/SDD

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	-0.193
2	C	-0.193
3	C	-0.066
4	C	-0.066
5	C	-0.565
6	C	-0.565
7	H	0.204
8	H	0.204
9	H	0.206
10	H	0.206
11	H	0.206
12	H	0.206
13	H	0.207
14	H	0.207

<r²>	236.565
(<r²>)^1/2	15.381

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

using model chemistry: B3LYP/SDD

States and conformations

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