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	hartrees
Energy at 0K	-233.366720
Energy at 298.15K	-233.373773
Nuclear repulsion energy	195.728994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3136	30.58
2	A₁	3079	3070	30.08
3	A₁	3067	3058	9.16
4	A₁	3061	3051	0.73
5	A₁	1612	1607	0.01
6	A₁	1561	1557	0.15
7	A₁	1403	1399	0.48
8	A₁	1311	1307	4.57
9	A₁	1257	1254	0.31
10	A₁	1079	1076	0.20
11	A₁	873	870	0.13
12	A₁	387	386	0.03
13	A₁	157	157	0.12
14	A₂	1006	1003	0.00
15	A₂	947	944	0.00
16	A₂	892	890	0.00
17	A₂	710	707	0.00
18	A₂	321	320	0.00
19	A₂	154	153	0.00
20	B₁	995	992	32.97
21	B₁	896	893	82.06
22	B₁	823	821	1.20
23	B₁	588	586	23.09
24	B₁	103	103	0.29
25	B₂	3145	3136	0.04
26	B₂	3066	3056	0.38
27	B₂	3061	3052	16.28
28	B₂	3046	3037	0.34
29	B₂	1615	1610	17.14
30	B₂	1458	1453	5.50
31	B₂	1361	1357	0.03
32	B₂	1281	1277	0.20
33	B₂	1186	1183	3.80
34	B₂	947	944	3.80
35	B₂	676	674	0.01
36	B₂	346	345	10.50

Atom	y (Å)	z (Å)
C1	0.681	0.756
C2	-0.681	0.756
C3	1.561	-0.398
C4	-1.561	-0.398
C5	2.907	-0.319
C6	-2.907	-0.319
H7	1.182	1.726
H8	-1.182	1.726
H9	1.101	-1.387
H10	-1.101	-1.387
H11	3.420	0.642
H12	-3.420	0.642
H13	3.531	-1.209
H14	-3.531	-1.209

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3626	1.4506	2.5214	2.4713	3.7455	1.0918	2.1009	2.1832	2.7868	2.7412	4.1030	3.4611	4.6477
C2	1.3626		2.5214	1.4506	3.7455	2.4713	2.1009	1.0918	2.7868	2.1832	4.1030	2.7412	4.6477	3.4611
C3	1.4506	2.5214		3.1212	1.3484	4.4680	2.1573	3.4689	1.0905	2.8391	2.1306	5.0881	2.1305	5.1554
C4	2.5214	1.4506	3.1212		4.4680	1.3484	3.4689	2.1573	2.8391	1.0905	5.0881	2.1306	5.1554	2.1305
C5	2.4713	3.7455	1.3484	4.4680		5.8133	2.6749	4.5716	2.0980	4.1473	1.0895	6.3993	1.0870	6.4986
C6	3.7455	2.4713	4.4680	1.3484	5.8133		4.5716	2.6749	4.1473	2.0980	6.3993	1.0895	6.4986	1.0870
H7	1.0918	2.1009	2.1573	3.4689	2.6749	4.5716		2.3644	3.1137	3.8601	2.4866	4.7282	3.7588	5.5519
H8	2.1009	1.0918	3.4689	2.1573	4.5716	2.6749	2.3644		3.8601	3.1137	4.7282	2.4866	5.5519	3.7588
H9	2.1832	2.7868	1.0905	2.8391	2.0980	4.1473	3.1137	3.8601		2.2015	3.0814	4.9552	2.4364	4.6348
H10	2.7868	2.1832	2.8391	1.0905	4.1473	2.0980	3.8601	3.1137	2.2015		4.9552	3.0814	4.6348	2.4364
H11	2.7412	4.1030	2.1306	5.0881	1.0895	6.3993	2.4866	4.7282	3.0814	4.9552		6.8403	1.8543	7.1930
H12	4.1030	2.7412	5.0881	2.1306	6.3993	1.0895	4.7282	2.4866	4.9552	3.0814	6.8403		7.1930	1.8543
H13	3.4611	4.6477	2.1305	5.1554	1.0870	6.4986	3.7588	5.5519	2.4364	4.6348	1.8543	7.1930		7.0613
H14	4.6477	3.4611	5.1554	2.1305	6.4986	1.0870	5.5519	3.7588	4.6348	2.4364	7.1930	1.8543	7.0613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.311	C1	C2	H8	117.307
C1	C3	C5	123.950	C1	C3	H9	117.749
C2	C1	C3	127.311	C2	C1	H7	117.307
C2	C4	C6	123.950	C2	C4	H10	117.749
C3	C1	H7	115.382	C3	C5	H11	121.478
C3	C5	H13	121.672	C4	C2	H8	115.382
C4	C6	H12	121.478	C4	C6	H14	121.672
C5	C3	H9	118.301	C6	C4	H10	118.301
H11	C5	H13	116.849	H12	C6	H14	116.849

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

using model chemistry: BLYP/cc-pVTZ

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	-0.080
2	C	-0.080
3	C	-0.025
4	C	-0.025
5	C	-0.258
6	C	-0.258
7	H	0.081
8	H	0.081
9	H	0.089
10	H	0.089
11	H	0.093
12	H	0.093
13	H	0.100
14	H	0.100

<r²>	236.420
(<r²>)^1/2	15.376

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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