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	hartrees
Energy at 0K	-233.130549
Energy at 298.15K	-233.137555
Nuclear repulsion energy	195.772045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3134	26.23
2	A₁	3089	3061	33.87
3	A₁	3080	3052	2.77
4	A₁	3070	3042	2.86
5	A₁	1630	1615	0.00
6	A₁	1572	1558	0.16
7	A₁	1385	1373	0.44
8	A₁	1297	1285	5.09
9	A₁	1247	1235	0.45
10	A₁	1069	1059	0.91
11	A₁	876	868	0.00
12	A₁	384	380	0.01
13	A₁	157	156	0.09
14	A₂	1000	990	0.00
15	A₂	937	928	0.00
16	A₂	880	872	0.00
17	A₂	707	701	0.00
18	A₂	317	314	0.00
19	A₂	156	155	0.00
20	B₁	989	980	40.13
21	B₁	883	875	89.94
22	B₁	817	810	1.14
23	B₁	584	579	27.30
24	B₁	103	102	0.41
25	B₂	3163	3134	0.02
26	B₂	3077	3049	0.42
27	B₂	3070	3042	11.93
28	B₂	3060	3032	0.03
29	B₂	1628	1613	14.35
30	B₂	1440	1427	7.88
31	B₂	1341	1329	0.53
32	B₂	1262	1250	0.36
33	B₂	1184	1173	3.66
34	B₂	940	932	4.64
35	B₂	672	666	0.01
36	B₂	339	336	10.42

Atom	y (Å)	z (Å)
C1	0.682	0.758
C2	-0.682	0.758
C3	1.553	-0.399
C4	-1.553	-0.399
C5	2.901	-0.321
C6	-2.901	-0.321
H7	1.188	1.730
H8	-1.188	1.730
H9	1.088	-1.390
H10	-1.088	-1.390
H11	3.414	0.645
H12	-3.414	0.645
H13	3.527	-1.214
H14	-3.527	-1.214

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3640	1.4477	2.5167	2.4671	3.7417	1.0961	2.1079	2.1855	2.7829	2.7340	4.0973	3.4617	4.6482
C2	1.3640		2.5167	1.4477	3.7417	2.4671	2.1079	1.0961	2.7829	2.1855	4.0973	2.7340	4.6482	3.4617
C3	1.4477	2.5167		3.1068	1.3498	4.4550	2.1593	3.4708	1.0952	2.8214	2.1332	5.0756	2.1357	5.1456
C4	2.5167	1.4477	3.1068		4.4550	1.3498	3.4708	2.1593	2.8214	1.0952	5.0756	2.1332	5.1456	2.1357
C5	2.4671	3.7417	1.3498	4.4550		5.8019	2.6716	4.5746	2.1046	4.1298	1.0939	6.3882	1.0912	6.4899
C6	3.7417	2.4671	4.4550	1.3498	5.8019		4.5746	2.6716	4.1298	2.1046	6.3882	1.0939	6.4899	1.0912
H7	1.0961	2.1079	2.1593	3.4708	2.6716	4.5746		2.3767	3.1212	3.8619	2.4755	4.7280	3.7601	5.5591
H8	2.1079	1.0961	3.4708	2.1593	4.5746	2.6716	2.3767		3.8619	3.1212	4.7280	2.4755	5.5591	3.7601
H9	2.1855	2.7829	1.0952	2.8214	2.1046	4.1298	3.1212	3.8619		2.1761	3.0905	4.9405	2.4454	4.6185
H10	2.7829	2.1855	2.8214	1.0952	4.1298	2.1046	3.8619	3.1212	2.1761		4.9405	3.0905	4.6185	2.4454
H11	2.7340	4.0973	2.1332	5.0756	1.0939	6.3882	2.4755	4.7280	3.0905	4.9405		6.8274	1.8634	7.1857
H12	4.0973	2.7340	5.0756	2.1332	6.3882	1.0939	4.7280	2.4755	4.9405	3.0905	6.8274		7.1857	1.8634
H13	3.4617	4.6482	2.1357	5.1456	1.0912	6.4899	3.7601	5.5591	2.4454	4.6185	1.8634	7.1857		7.0543
H14	4.6482	3.4617	5.1456	2.1357	6.4899	1.0912	5.5591	3.7601	4.6185	2.4454	7.1857	1.8634	7.0543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.007	C1	C2	H8	117.511
C1	C3	C5	123.706	C1	C3	H9	117.849
C2	C1	C3	127.007	C2	C1	H7	117.511
C2	C4	C6	123.706	C2	C4	H10	117.849
C3	C1	H7	115.482	C3	C5	H11	121.256
C3	C5	H13	121.717	C4	C2	H8	115.482
C4	C6	H12	121.256	C4	C6	H14	121.717
C5	C3	H9	118.445	C6	C4	H10	118.445
H11	C5	H13	117.027	H12	C6	H14	117.027

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

using model chemistry: PBEPBE/6-311G**

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	-0.104
2	C	-0.104
3	C	-0.115
4	C	-0.115
5	C	-0.207
6	C	-0.207
7	H	0.097
8	H	0.097
9	H	0.101
10	H	0.101
11	H	0.111
12	H	0.111
13	H	0.117
14	H	0.117

<r²>	235.325
(<r²>)^1/2	15.340

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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