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	hartrees
Energy at 0K	-233.067911
Energy at 298.15K	-233.074912
HF Energy	-233.067911
Nuclear repulsion energy	195.345356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3131	28.11
2	A₁	3106	3055	33.82
3	A₁	3097	3046	11.55
4	A₁	3092	3041	0.24
5	A₁	1650	1623	0.00
6	A₁	1591	1564	0.09
7	A₁	1407	1384	0.34
8	A₁	1315	1294	4.16
9	A₁	1265	1244	0.40
10	A₁	1081	1063	0.97
11	A₁	884	870	0.00
12	A₁	383	377	0.01
13	A₁	162	159	0.08
14	A₂	1008	991	0.00
15	A₂	936	921	0.00
16	A₂	874	859	0.00
17	A₂	708	697	0.00
18	A₂	319	314	0.00
19	A₂	166	163	0.00
20	B₁	995	978	33.53
21	B₁	876	862	84.88
22	B₁	824	810	1.17
23	B₁	589	579	19.99
24	B₁	109	107	0.26
25	B₂	3183	3130	0.10
26	B₂	3098	3047	3.87
27	B₂	3092	3041	8.44
28	B₂	3076	3025	0.38
29	B₂	1648	1621	9.68
30	B₂	1463	1439	6.02
31	B₂	1360	1337	0.02
32	B₂	1276	1255	0.71
33	B₂	1199	1180	3.75
34	B₂	949	934	4.42
35	B₂	672	661	0.02
36	B₂	340	335	10.09

Atom	y (Å)	z (Å)
C1	0.684	0.757
C2	-0.684	0.757
C3	1.557	-0.400
C4	-1.557	-0.400
C5	2.908	-0.319
C6	-2.908	-0.319
H7	1.192	1.731
H8	-1.192	1.731
H9	1.092	-1.394
H10	-1.092	-1.394
H11	3.422	0.649
H12	-3.422	0.649
H13	3.540	-1.212
H14	-3.540	-1.212

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3677	1.4494	2.5220	2.4710	3.7499	1.0983	2.1133	2.1889	2.7889	2.7401	4.1071	3.4688	4.6600
C2	1.3677		2.5220	1.4494	3.7499	2.4710	2.1133	1.0983	2.7889	2.1889	4.1071	2.7401	4.6600	3.4688
C3	1.4494	2.5220		3.1144	1.3536	4.4663	2.1618	3.4779	1.0973	2.8293	2.1397	5.0884	2.1425	5.1613
C4	2.5220	1.4494	3.1144		4.4663	1.3536	3.4779	2.1618	2.8293	1.0973	5.0884	2.1397	5.1613	2.1425
C5	2.4710	3.7499	1.3536	4.4663		5.8168	2.6736	4.5838	2.1107	4.1421	1.0961	6.4039	1.0937	6.5098
C6	3.7499	2.4710	4.4663	1.3536	5.8168		4.5838	2.6736	4.1421	2.1107	6.4039	1.0961	6.5098	1.0937
H7	1.0983	2.1133	2.1618	3.4779	2.6736	4.5838		2.3833	3.1260	3.8699	2.4784	4.7385	3.7647	5.5719
H8	2.1133	1.0983	3.4779	2.1618	4.5838	2.6736	2.3833		3.8699	3.1260	4.7385	2.4784	5.5719	3.7647
H9	2.1889	2.7889	1.0973	2.8293	2.1107	4.1421	3.1260	3.8699		2.1837	3.0990	4.9546	2.4547	4.6353
H10	2.7889	2.1889	2.8293	1.0973	4.1421	2.1107	3.8699	3.1260	2.1837		4.9546	3.0990	4.6353	2.4547
H11	2.7401	4.1071	2.1397	5.0884	1.0961	6.4039	2.4784	4.7385	3.0990	4.9546		6.8437	1.8651	7.2062
H12	4.1071	2.7401	5.0884	2.1397	6.4039	1.0961	4.7385	2.4784	4.9546	3.0990	6.8437		7.2062	1.8651
H13	3.4688	4.6600	2.1425	5.1613	1.0937	6.5098	3.7647	5.5719	2.4547	4.6353	1.8651	7.2062		7.0797
H14	4.6600	3.4688	5.1613	2.1425	6.5098	1.0937	5.5719	3.7647	4.6353	2.4547	7.2062	1.8651	7.0797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.052	C1	C2	H8	117.538
C1	C3	C5	123.622	C1	C3	H9	117.857
C2	C1	C3	127.052	C2	C1	H7	117.538
C2	C4	C6	123.622	C2	C4	H10	117.857
C3	C1	H7	115.410	C3	C5	H11	121.361
C3	C5	H13	121.837	C4	C2	H8	115.410
C4	C6	H12	121.361	C4	C6	H14	121.837
C5	C3	H9	118.521	C6	C4	H10	118.521
H11	C5	H13	116.803	H12	C6	H14	116.803

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

using model chemistry: PBEPBEultrafine/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	-0.149
2	C	-0.149
3	C	-0.060
4	C	-0.060
5	C	-0.370
6	C	-0.370
7	H	0.135
8	H	0.135
9	H	0.138
10	H	0.138
11	H	0.152
12	H	0.152
13	H	0.155
14	H	0.155

	x	y	z
x	3.369	0.000	0.000
y	0.000	22.525	0.002
z	0.000	0.002	8.689

<r²>	235.883
(<r²>)^1/2	15.358

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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