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	hartrees
Energy at 0K	-233.481847
Energy at 298.15K	-233.489035
HF Energy	-233.481847
Nuclear repulsion energy	196.863128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3117	25.21
2	A₁	3166	3057	23.94
3	A₁	3153	3044	8.33
4	A₁	3140	3031	1.76
5	A₁	1687	1628	0.00
6	A₁	1624	1567	0.31
7	A₁	1442	1392	0.54
8	A₁	1350	1303	4.14
9	A₁	1292	1247	0.46
10	A₁	1107	1068	0.69
11	A₁	895	864	0.03
12	A₁	397	384	0.02
13	A₁	164	158	0.11
14	A₂	1040	1004	0.00
15	A₂	987	953	0.00
16	A₂	935	903	0.00
17	A₂	733	708	0.00
18	A₂	335	323	0.00
19	A₂	151	146	0.00
20	B₁	1027	992	33.38
21	B₁	940	907	105.52
22	B₁	846	817	1.74
23	B₁	603	582	31.26
24	B₁	102	99	0.39
25	B₂	3228	3116	0.03
26	B₂	3152	3043	0.05
27	B₂	3140	3032	10.27
28	B₂	3132	3024	0.06
29	B₂	1678	1620	20.90
30	B₂	1494	1442	8.59
31	B₂	1397	1348	0.00
32	B₂	1315	1270	0.41
33	B₂	1216	1174	3.59
34	B₂	969	935	4.51
35	B₂	693	669	0.10
36	B₂	355	342	11.78

Atom	y (Å)	z (Å)
C1	0.675	0.757
C2	-0.675	0.757
C3	1.549	-0.399
C4	-1.549	-0.399
C5	2.885	-0.320
C6	-2.885	-0.320
H7	1.176	1.720
H8	-1.176	1.720
H9	1.090	-1.382
H10	-1.090	-1.382
H11	3.396	0.637
H12	-3.396	0.637
H13	3.506	-1.206
H14	-3.506	-1.206

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3499	1.4490	2.5063	2.4580	3.7189	1.0864	2.0872	2.1785	2.7727	2.7235	4.0725	3.4448	4.6187
C2	1.3499		2.5063	1.4490	3.7189	2.4580	2.0872	1.0864	2.7727	2.1785	4.0725	2.7235	4.6187	3.4448
C3	1.4490	2.5063		3.0982	1.3380	4.4346	2.1518	3.4525	1.0851	2.8160	2.1173	5.0522	2.1168	5.1193
C4	2.5063	1.4490	3.0982		4.4346	1.3380	3.4525	2.1518	2.8160	1.0851	5.0522	2.1173	5.1193	2.1168
C5	2.4580	3.7189	1.3380	4.4346		5.7695	2.6609	4.5448	2.0858	4.1140	1.0845	6.3530	1.0821	6.4521
C6	3.7189	2.4580	4.4346	1.3380	5.7695		4.5448	2.6609	4.1140	2.0858	6.3530	1.0845	6.4521	1.0821
H7	1.0864	2.0872	2.1518	3.4525	2.6609	4.5448		2.3529	3.1036	3.8419	2.4697	4.6988	3.7402	5.5217
H8	2.0872	1.0864	3.4525	2.1518	4.5448	2.6609	2.3529		3.8419	3.1036	4.6988	2.4697	5.5217	3.7402
H9	2.1785	2.7727	1.0851	2.8160	2.0858	4.1140	3.1036	3.8419		2.1795	3.0649	4.9189	2.4229	4.5993
H10	2.7727	2.1785	2.8160	1.0851	4.1140	2.0858	3.8419	3.1036	2.1795		4.9189	3.0649	4.5993	2.4229
H11	2.7235	4.0725	2.1173	5.0522	1.0845	6.3530	2.4697	4.6988	3.0649	4.9189		6.7915	1.8458	7.1437
H12	4.0725	2.7235	5.0522	2.1173	6.3530	1.0845	4.6988	2.4697	4.9189	3.0649	6.7915		7.1437	1.8458
H13	3.4448	4.6187	2.1168	5.1193	1.0821	6.4521	3.7402	5.5217	2.4229	4.5993	1.8458	7.1437		7.0124
H14	4.6187	3.4448	5.1193	2.1168	6.4521	1.0821	5.5217	3.7402	4.5993	2.4229	7.1437	1.8458	7.0124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.107	C1	C2	H8	117.493
C1	C3	C5	123.713	C1	C3	H9	117.848
C2	C1	C3	127.107	C2	C1	H7	117.493
C2	C4	C6	123.713	C2	C4	H10	117.848
C3	C1	H7	115.401	C3	C5	H11	121.504
C3	C5	H13	121.655	C4	C2	H8	115.401
C4	C6	H12	121.504	C4	C6	H14	121.655
C5	C3	H9	118.439	C6	C4	H10	118.439
H11	C5	H13	116.841	H12	C6	H14	116.841

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

using model chemistry: B3LYP/TZVP

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	-0.147
2	C	-0.147
3	C	-0.058
4	C	-0.058
5	C	-0.257
6	C	-0.257
7	H	0.112
8	H	0.112
9	H	0.123
10	H	0.123
11	H	0.115
12	H	0.115
13	H	0.113
14	H	0.113

<r²>	233.468
(<r²>)^1/2	15.280

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

using model chemistry: B3LYP/TZVP

States and conformations

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