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	hartrees
Energy at 0K	-231.993347
Energy at 298.15K	-232.000444
Nuclear repulsion energy	195.025885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3144	34.22
2	A₁	3095	3078	31.05
3	A₁	3082	3065	5.43
4	A₁	3075	3059	0.70
5	A₁	1614	1605	0.02
6	A₁	1573	1564	0.00
7	A₁	1445	1437	0.13
8	A₁	1351	1344	3.67
9	A₁	1292	1285	0.48
10	A₁	1106	1099	1.07
11	A₁	873	869	0.03
12	A₁	397	395	0.00
13	A₁	164	163	0.03
14	A₂	1014	1008	0.00
15	A₂	952	947	0.00
16	A₂	899	894	0.00
17	A₂	714	710	0.00
18	A₂	321	319	0.00
19	A₂	157	156	0.00
20	B₁	1004	998	38.76
21	B₁	902	897	106.85
22	B₁	821	816	2.07
23	B₁	588	585	28.43
24	B₁	104	103	0.31
25	B₂	3160	3143	0.39
26	B₂	3080	3063	0.62
27	B₂	3076	3059	12.16
28	B₂	3060	3043	0.11
29	B₂	1622	1613	8.67
30	B₂	1493	1485	5.21
31	B₂	1402	1394	0.02
32	B₂	1318	1311	0.16
33	B₂	1202	1195	3.99
34	B₂	963	957	4.13
35	B₂	691	687	0.01
36	B₂	354	352	8.97

Atom	y (Å)	z (Å)
C1	0.684	0.768
C2	-0.684	0.768
C3	1.559	-0.401
C4	-1.559	-0.401
C5	2.911	-0.327
C6	-2.911	-0.327
H7	1.195	1.737
H8	-1.195	1.737
H9	1.084	-1.387
H10	-1.084	-1.387
H11	3.430	0.635
H12	-3.430	0.635
H13	3.536	-1.222
H14	-3.536	-1.222

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3679	1.4596	2.5287	2.4816	3.7579	1.0954	2.1140	2.1912	2.7867	2.7493	4.1162	3.4775	4.6655
C2	1.3679		2.5287	1.4596	3.7579	2.4816	2.1140	1.0954	2.7867	2.1912	4.1162	2.7493	4.6655	3.4775
C3	1.4596	2.5287		3.1171	1.3542	4.4699	2.1683	3.4858	1.0942	2.8201	2.1391	5.0951	2.1412	5.1604
C4	2.5287	1.4596	3.1171		4.4699	1.3542	3.4858	2.1683	2.8201	1.0942	5.0951	2.1391	5.1604	2.1412
C5	2.4816	3.7579	1.3542	4.4699		5.8216	2.6842	4.5953	2.1120	4.1325	1.0936	6.4135	1.0913	6.5087
C6	3.7579	2.4816	4.4699	1.3542	5.8216		4.5953	2.6842	4.1325	2.1120	6.4135	1.0936	6.5087	1.0913
H7	1.0954	2.1140	2.1683	3.4858	2.6842	4.5953		2.3898	3.1254	3.8661	2.4919	4.7544	3.7728	5.5799
H8	2.1140	1.0954	3.4858	2.1683	4.5953	2.6842	2.3898		3.8661	3.1254	4.7544	2.4919	5.5799	3.7728
H9	2.1912	2.7867	1.0942	2.8201	2.1120	4.1325	3.1254	3.8661		2.1673	3.0973	4.9458	2.4581	4.6227
H10	2.7867	2.1912	2.8201	1.0942	4.1325	2.1120	3.8661	3.1254	2.1673		4.9458	3.0973	4.6227	2.4581
H11	2.7493	4.1162	2.1391	5.0951	1.0936	6.4135	2.4919	4.7544	3.0973	4.9458		6.8602	1.8598	7.2094
H12	4.1162	2.7493	5.0951	2.1391	6.4135	1.0936	4.7544	2.4919	4.9458	3.0973	6.8602		7.2094	1.8598
H13	3.4775	4.6655	2.1412	5.1604	1.0913	6.5087	3.7728	5.5799	2.4581	4.6227	1.8598	7.2094		7.0723
H14	4.6655	3.4775	5.1604	2.1412	6.5087	1.0913	5.5799	3.7728	4.6227	2.4581	7.2094	1.8598	7.0723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.811	C1	C2	H8	117.802
C1	C3	C5	123.702	C1	C3	H9	117.466
C2	C1	C3	126.811	C2	C1	H7	117.802
C2	C4	C6	123.702	C2	C4	H10	117.466
C3	C1	H7	115.386	C3	C5	H11	121.458
C3	C5	H13	121.855	C4	C2	H8	115.386
C4	C6	H12	121.458	C4	C6	H14	121.855
C5	C3	H9	118.832	C6	C4	H10	118.832
H11	C5	H13	116.688	H12	C6	H14	116.688

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

using model chemistry: BLYP/3-21G

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	-0.166
2	C	-0.166
3	C	-0.169
4	C	-0.169
5	C	-0.342
6	C	-0.342
7	H	0.165
8	H	0.165
9	H	0.169
10	H	0.169
11	H	0.170
12	H	0.170
13	H	0.174
14	H	0.174

<r²>	236.665
(<r²>)^1/2	15.384

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

using model chemistry: BLYP/3-21G

States and conformations

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