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	hartrees
Energy at 0K	-38.598032
Energy at 298.15K	-38.604088
Nuclear repulsion energy	98.724647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3035	46.99
2	A₁	3129	3022	0.05
3	A₁	3028	2925	15.70
4	A₁	2213	2137	0.99
5	A₁	1493	1441	8.46
6	A₁	1410	1362	3.89
7	A₁	1372	1325	0.04
8	A₁	1116	1077	2.92
9	A₁	1071	1034	1.07
10	A₁	764	738	0.09
11	A₁	456	440	6.14
12	A₁	90	87	2.21
13	A₂	3079	2973	0.00
14	A₂	1481	1431	0.00
15	A₂	1044	1009	0.00
16	A₂	859	830	0.00
17	A₂	595	575	0.00
18	A₂	225	217	0.00
19	A₂	144	140	0.00
20	B₁	3079	2974	73.59
21	B₁	1482	1431	19.97
22	B₁	1041	1005	1.80
23	B₁	719	694	71.28
24	B₁	250	242	3.33
25	B₁	126	122	3.00
26	B₂	3142	3034	21.93
27	B₂	3130	3022	0.24
28	B₂	3028	2924	94.20
29	B₂	1711	1653	0.82
30	B₂	1479	1428	15.65
31	B₂	1405	1356	12.37
32	B₂	1268	1225	27.56
33	B₂	1094	1057	1.21
34	B₂	927	895	43.10
35	B₂	488	471	5.00
36	B₂	119	115	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.240	1.615
H2	0.889	3.519	0.730
H3	-0.889	3.519	0.730
H4	0.000	-2.240	1.615
H5	0.889	-3.519	0.730
H6	-0.889	-3.519	0.730
C7	0.000	2.861	0.707
C8	0.000	-2.861	0.707
H9	0.000	2.524	-1.519
H10	0.000	-2.524	-1.519
C11	0.000	-0.653	-0.543
C12	0.000	0.653	-0.543
C13	0.000	2.005	-0.553
C14	0.000	-2.005	-0.553

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7916	1.7916	4.4803	5.8946	5.8946	1.1000	5.1815	3.1469	5.7026	3.6095	2.6782	2.1799	4.7662
H2	1.7916		1.7781	5.8946	7.0389	7.2600	1.1064	6.4424	2.6155	6.5096	4.4524	3.2595	2.1747	5.7405
H3	1.7916	1.7781		5.8946	7.2600	7.0389	1.1064	6.4424	2.6155	6.5096	4.4524	3.2595	2.1747	5.7405
H4	4.4803	5.8946	5.8946		1.7916	1.7916	5.1815	1.1000	5.7026	3.1469	2.6782	3.6095	4.7662	2.1799
H5	5.8946	7.0389	7.2600	1.7916		1.7781	6.4424	1.1064	6.5096	2.6155	3.2595	4.4524	5.7405	2.1747
H6	5.8946	7.2600	7.0389	1.7916	1.7781		6.4424	1.1064	6.5096	2.6155	3.2595	4.4524	5.7405	2.1747
C7	1.1000	1.1064	1.1064	5.1815	6.4424	6.4424		5.7225	2.2516	5.8274	3.7304	2.5370	1.5230	5.0264
C8	5.1815	6.4424	6.4424	1.1000	1.1064	1.1064	5.7225		5.8274	2.2516	2.5370	3.7304	5.0264	1.5230
H9	3.1469	2.6155	2.6155	5.7026	6.5096	6.5096	2.2516	5.8274		5.0482	3.3242	2.1101	1.0975	4.6310
H10	5.7026	6.5096	6.5096	3.1469	2.6155	2.6155	5.8274	2.2516	5.0482		2.1101	3.3242	4.6310	1.0975
C11	3.6095	4.4524	4.4524	2.6782	3.2595	3.2595	3.7304	2.5370	3.3242	2.1101		1.3070	2.6583	1.3514
C12	2.6782	3.2595	3.2595	3.6095	4.4524	4.4524	2.5370	3.7304	2.1101	3.3242	1.3070		1.3514	2.6583
C13	2.1799	2.1747	2.1747	4.7662	5.7405	5.7405	1.5230	5.0264	1.0975	4.6310	2.6583	1.3514		4.0097
C14	4.7662	5.7405	5.7405	2.1799	2.1747	2.1747	5.0264	1.5230	4.6310	1.0975	1.3514	2.6583	4.0097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.582	H1	C7	H3	108.582
H1	C7	C13	111.402	H2	C7	H3	106.939
H2	C7	C13	110.598	H3	C7	C13	110.598
H4	C8	H5	108.582	H4	C8	H6	108.582
H4	C8	C14	111.402	H5	C8	H6	106.939
H5	C8	C14	110.598	H6	C8	C14	110.598
C7	C13	H9	117.546	C7	C13	C12	123.815
C8	C14	H10	117.546	C8	C14	C11	123.815
H9	C13	C12	118.639	H10	C14	C11	118.639
C11	C12	C13	179.597	C12	C11	C14	179.597

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

using model chemistry: B3LYP/CEP-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	H	0.218
2	H	0.147
3	H	0.147
4	H	0.218
5	H	0.147
6	H	0.147
7	C	-0.492
8	C	-0.492
9	H	0.283
10	H	0.283
11	C	-0.596
12	C	-0.596
13	C	0.293
14	C	0.293

<r²>	218.667
(<r²>)^1/2	14.787

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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