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	hartrees
Energy at 0K	-232.095386
Energy at 298.15K	-232.101743
Nuclear repulsion energy	190.214544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3034	31.60
2	A₁	3124	3014	2.52
3	A₁	3035	2928	8.69
4	A₁	2234	2156	0.47
5	A₁	1559	1504	5.99
6	A₁	1460	1409	8.13
7	A₁	1412	1363	0.21
8	A₁	1127	1088	3.31
9	A₁	1095	1056	0.45
10	A₁	770	743	0.17
11	A₁	480	463	5.16
12	A₁	95	92	1.58
13	A₂	3075	2967	0.00
14	A₂	1550	1495	0.00
15	A₂	1092	1053	0.00
16	A₂	872	841	0.00
17	A₂	566	546	0.00
18	A₂	231	223	0.00
19	A₂	148	143	0.00
20	B₁	3075	2967	38.21
21	B₁	1551	1496	17.14
22	B₁	1088	1050	0.08
23	B₁	722	697	56.70
24	B₁	230	222	1.52
25	B₁	130	125	2.70
26	B₂	3144	3034	7.49
27	B₂	3125	3015	0.19
28	B₂	3034	2928	53.75
29	B₂	1720	1660	1.30
30	B₂	1548	1494	12.77
31	B₂	1454	1403	4.82
32	B₂	1330	1284	16.17
33	B₂	1118	1079	12.86
34	B₂	932	900	30.70
35	B₂	568	548	2.93
36	B₂	215	208	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.169	1.637
H2	0.885	3.448	0.769
H3	-0.885	3.448	0.769
H4	0.000	-2.169	1.637
H5	0.885	-3.448	0.769
H6	-0.885	-3.448	0.769
C7	0.000	2.798	0.744
C8	0.000	-2.798	0.744
H9	0.000	2.489	-1.460
H10	0.000	-2.489	-1.460
C11	0.000	-0.633	-0.517
C12	0.000	0.633	-0.517
C13	0.000	1.951	-0.512
C14	0.000	-1.951	-0.512

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7808	1.7808	4.3385	5.7527	5.7527	1.0925	5.0471	3.1135	5.5939	3.5346	2.6460	2.1599	4.6470
H2	1.7808		1.7691	5.7527	6.8969	7.1202	1.0982	6.3090	2.5833	6.4038	4.3700	3.2196	2.1603	5.6196
H3	1.7808	1.7691		5.7527	7.1202	6.8969	1.0982	6.3090	2.5833	6.4038	4.3700	3.2196	2.1603	5.6196
H4	4.3385	5.7527	5.7527		1.7808	1.7808	5.0471	1.0925	5.5939	3.1135	2.6460	3.5346	4.6470	2.1599
H5	5.7527	6.8969	7.1202	1.7808		1.7691	6.3090	1.0982	6.4038	2.5833	3.2196	4.3700	5.6196	2.1603
H6	5.7527	7.1202	6.8969	1.7808	1.7691		6.3090	1.0982	6.4038	2.5833	3.2196	4.3700	5.6196	2.1603
C7	1.0925	1.0982	1.0982	5.0471	6.3090	6.3090		5.5963	2.2252	5.7281	3.6555	2.5056	1.5146	4.9124
C8	5.0471	6.3090	6.3090	1.0925	1.0982	1.0982	5.5963		5.7281	2.2252	2.5056	3.6555	4.9124	1.5146
H9	3.1135	2.5833	2.5833	5.5939	6.4038	6.4038	2.2252	5.7281		4.9783	3.2613	2.0818	1.0901	4.5403
H10	5.5939	6.4038	6.4038	3.1135	2.5833	2.5833	5.7281	2.2252	4.9783		2.0818	3.2613	4.5403	1.0901
C11	3.5346	4.3700	4.3700	2.6460	3.2196	3.2196	3.6555	2.5056	3.2613	2.0818		1.2659	2.5840	1.3181
C12	2.6460	3.2196	3.2196	3.5346	4.3700	4.3700	2.5056	3.6555	2.0818	3.2613	1.2659		1.3181	2.5840
C13	2.1599	2.1603	2.1603	4.6470	5.6196	5.6196	1.5146	4.9124	1.0901	4.5403	2.5840	1.3181		3.9022
C14	4.6470	5.6196	5.6196	2.1599	2.1603	2.1603	4.9124	1.5146	4.5403	1.0901	1.3181	2.5840	3.9022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.759	H1	C7	H3	108.759
H1	C7	C13	110.849	H2	C7	H3	107.312
H2	C7	C13	110.533	H3	C7	C13	110.533
H4	C8	H5	108.759	H4	C8	H6	108.759
H4	C8	C14	110.849	H5	C8	H6	107.312
H5	C8	C14	110.533	H6	C8	C14	110.533
C7	C13	H9	116.416	C7	C13	C12	124.244
C8	C14	H10	116.416	C8	C14	C11	124.244
H9	C13	C12	119.340	H10	C14	C11	119.340
C11	C12	C13	179.763	C12	C11	C14	179.763

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)

using model chemistry: B3LYP/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	H	0.207
2	H	0.206
3	H	0.206
4	H	0.207
5	H	0.206
6	H	0.206
7	C	-0.588
8	C	-0.588
9	H	0.209
10	H	0.209
11	C	0.032
12	C	0.032
13	C	-0.272
14	C	-0.272

<r²>	263.601
(<r²>)^1/2	16.236

All results from a given calculation for C6H8 ((Z)-hexa-2,3,4-triene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)