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	hartrees
Energy at 0K	-233.083960
Energy at 298.15K	-233.090969
Nuclear repulsion energy	195.056013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3160	20.33
2	A₁	3097	3079	30.85
3	A₁	3089	3071	1.94
4	A₁	3074	3057	2.88
5	A₁	1640	1630	0.00
6	A₁	1579	1570	0.28
7	A₁	1369	1361	0.37
8	A₁	1283	1276	5.01
9	A₁	1239	1232	0.42
10	A₁	1062	1056	0.88
11	A₁	878	873	0.01
12	A₁	382	380	0.01
13	A₁	155	154	0.08
14	A₂	1002	997	0.00
15	A₂	939	933	0.00
16	A₂	877	872	0.00
17	A₂	708	704	0.00
18	A₂	320	318	0.00
19	A₂	162	161	0.00
20	B₁	987	982	28.95
21	B₁	879	874	65.95
22	B₁	823	818	0.96
23	B₁	586	583	18.02
24	B₁	105	105	0.26
25	B₂	3178	3160	0.00
26	B₂	3086	3069	0.07
27	B₂	3075	3057	7.91
28	B₂	3068	3050	0.04
29	B₂	1636	1626	11.53
30	B₂	1427	1419	6.44
31	B₂	1327	1320	0.51
32	B₂	1250	1242	0.66
33	B₂	1180	1174	3.66
34	B₂	938	932	4.63
35	B₂	670	666	0.01
36	B₂	338	336	10.37

Atom	y (Å)	z (Å)
C1	0.685	0.760
C2	-0.685	0.760
C3	1.556	-0.399
C4	-1.556	-0.399
C5	2.910	-0.322
C6	-2.910	-0.322
H7	1.194	1.739
H8	-1.194	1.739
H9	1.086	-1.396
H10	-1.086	-1.396
H11	3.425	0.651
H12	-3.425	0.651
H13	3.537	-1.225
H14	-3.537	-1.225

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3695	1.4503	2.5232	2.4743	3.7539	1.1035	2.1188	2.1934	2.7903	2.7428	4.1116	3.4750	4.6652
C2	1.3695		2.5232	1.4503	3.7539	2.4743	2.1188	1.1035	2.7903	2.1934	4.1116	2.7428	4.6652	3.4750
C3	1.4503	2.5232		3.1129	1.3554	4.4668	2.1683	3.4839	1.1027	2.8245	2.1438	5.0914	2.1460	5.1602
C4	2.5232	1.4503	3.1129		4.4668	1.3554	3.4839	2.1683	2.8245	1.1027	5.0914	2.1438	5.1602	2.1460
C5	2.4743	3.7539	1.3554	4.4668		5.8193	2.6816	4.5926	2.1163	4.1375	1.1019	6.4095	1.0991	6.5097
C6	3.7539	2.4743	4.4668	1.3554	5.8193		4.5926	2.6816	4.1375	2.1163	6.4095	1.1019	6.5097	1.0991
H7	1.1035	2.1188	2.1683	3.4839	2.6816	4.5926		2.3888	3.1371	3.8769	2.4820	4.7461	3.7778	5.5831
H8	2.1188	1.1035	3.4839	2.1683	4.5926	2.6816	2.3888		3.8769	3.1371	4.7461	2.4820	5.5831	3.7778
H9	2.1934	2.7903	1.1027	2.8245	2.1163	4.1375	3.1371	3.8769		2.1721	3.1089	4.9544	2.4572	4.6265
H10	2.7903	2.1934	2.8245	1.1027	4.1375	2.1163	3.8769	3.1371	2.1721		4.9544	3.1089	4.6265	2.4572
H11	2.7428	4.1116	2.1438	5.0914	1.1019	6.4095	2.4820	4.7461	3.1089	4.9544		6.8508	1.8793	7.2109
H12	4.1116	2.7428	5.0914	2.1438	6.4095	1.1019	4.7461	2.4820	4.9544	3.1089	6.8508		7.2109	1.8793
H13	3.4750	4.6652	2.1460	5.1602	1.0991	6.5097	3.7778	5.5831	2.4572	4.6265	1.8793	7.2109		7.0745
H14	4.6652	3.4750	5.1602	2.1460	6.5097	1.0991	5.5831	3.7778	4.6265	2.4572	7.2109	1.8793	7.0745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.947	C1	C2	H8	117.505
C1	C3	C5	123.710	C1	C3	H9	117.804
C2	C1	C3	126.947	C2	C1	H7	117.505
C2	C4	C6	123.710	C2	C4	H10	117.804
C3	C1	H7	115.548	C3	C5	H11	121.145
C3	C5	H13	121.584	C4	C2	H8	115.548
C4	C6	H12	121.145	C4	C6	H14	121.584
C5	C3	H9	118.487	C6	C4	H10	118.487
H11	C5	H13	117.271	H12	C6	H14	117.271

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.009
2	C	0.009
3	C	-0.039
4	C	-0.039
5	C	0.009
6	C	0.009
7	H	-0.017
8	H	-0.017
9	H	-0.009
10	H	-0.009
11	H	0.021
12	H	0.021
13	H	0.026
14	H	0.026

<r²>	236.572
(<r²>)^1/2	15.381

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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