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	hartrees
Energy at 0K	-38.545901
Energy at 298.15K	-38.552010
Nuclear repulsion energy	98.385831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3049	69.09
2	A₁	3132	3033	0.09
3	A₁	3020	2924	20.87
4	A₁	2191	2121	0.84
5	A₁	1504	1457	10.66
6	A₁	1428	1383	8.99
7	A₁	1386	1343	0.03
8	A₁	1126	1091	4.57
9	A₁	1091	1057	0.89
10	A₁	763	739	0.06
11	A₁	457	443	6.04
12	A₁	89	86	2.69
13	A₂	3083	2986	0.00
14	A₂	1496	1449	0.00
15	A₂	1066	1033	0.00
16	A₂	884	856	0.00
17	A₂	592	573	0.00
18	A₂	229	222	0.00
19	A₂	134	130	0.00
20	B₁	3084	2986	100.79
21	B₁	1497	1450	28.13
22	B₁	1063	1029	1.17
23	B₁	744	721	86.52
24	B₁	242	235	4.27
25	B₁	118	115	3.26
26	B₂	3148	3048	30.27
27	B₂	3132	3033	0.86
28	B₂	3019	2923	115.27
29	B₂	1695	1641	0.64
30	B₂	1493	1446	19.59
31	B₂	1426	1381	2.69
32	B₂	1293	1252	16.97
33	B₂	1109	1074	4.08
34	B₂	940	910	42.47
35	B₂	500	484	5.17
36	B₂	134	130	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.267	1.618
H2	0.890	3.539	0.725
H3	-0.890	3.539	0.725
H4	0.000	-2.267	1.618
H5	0.890	-3.539	0.725
H6	-0.890	-3.539	0.725
C7	0.000	2.881	0.705
C8	0.000	-2.881	0.705
H9	0.000	2.532	-1.519
H10	0.000	-2.532	-1.519
C11	0.000	-0.655	-0.539
C12	0.000	0.655	-0.539
C13	0.000	2.013	-0.553
C14	0.000	-2.013	-0.553

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7906	1.7906	4.5339	5.9413	5.9413	1.1000	5.2284	3.1483	5.7333	3.6322	2.6924	2.1856	4.7989
H2	1.7906		1.7793	5.9413	7.0785	7.2987	1.1067	6.4818	2.6164	6.5338	4.4706	3.2722	2.1808	5.7665
H3	1.7906	1.7793		5.9413	7.2987	7.0785	1.1067	6.4818	2.6164	6.5338	4.4706	3.2722	2.1808	5.7665
H4	4.5339	5.9413	5.9413		1.7906	1.7906	5.2284	1.1000	5.7333	3.1483	2.6924	3.6322	4.7989	2.1856
H5	5.9413	7.0785	7.2987	1.7906		1.7793	6.4818	1.1067	6.5338	2.6164	3.2722	4.4706	5.7665	2.1808
H6	5.9413	7.2987	7.0785	1.7906	1.7793		6.4818	1.1067	6.5338	2.6164	3.2722	4.4706	5.7665	2.1808
C7	1.1000	1.1067	1.1067	5.2284	6.4818	6.4818		5.7624	2.2518	5.8525	3.7492	2.5500	1.5288	5.0532
C8	5.2284	6.4818	6.4818	1.1000	1.1067	1.1067	5.7624		5.8525	2.2518	2.5500	3.7492	5.0532	1.5288
H9	3.1483	2.6164	2.6164	5.7333	6.5338	6.5338	2.2518	5.8525		5.0640	3.3348	2.1171	1.0970	4.6465
H10	5.7333	6.5338	6.5338	3.1483	2.6164	2.6164	5.8525	2.2518	5.0640		2.1171	3.3348	4.6465	1.0970
C11	3.6322	4.4706	4.4706	2.6924	3.2722	3.2722	3.7492	2.5500	3.3348	2.1171		1.3109	2.6684	1.3575
C12	2.6924	3.2722	3.2722	3.6322	4.4706	4.4706	2.5500	3.7492	2.1171	3.3348	1.3109		1.3575	2.6684
C13	2.1856	2.1808	2.1808	4.7989	5.7665	5.7665	1.5288	5.0532	1.0970	4.6465	2.6684	1.3575		4.0258
C14	4.7989	5.7665	5.7665	2.1856	2.1808	2.1808	5.0532	1.5288	4.6465	1.0970	1.3575	2.6684	4.0258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.469	H1	C7	H3	108.469
H1	C7	C13	111.442	H2	C7	H3	106.996
H2	C7	C13	110.660	H3	C7	C13	110.660
H4	C8	H5	108.469	H4	C8	H6	108.469
H4	C8	C14	111.442	H5	C8	H6	106.996
H5	C8	C14	110.660	H6	C8	C14	110.660
C7	C13	H9	117.145	C7	C13	C12	124.028
C8	C14	H10	117.145	C8	C14	C11	124.028
H9	C13	C12	118.827	H10	C14	C11	118.827
C11	C12	C13	179.417	C12	C11	C14	179.417

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	0.210
2	H	0.144
3	H	0.144
4	H	0.210
5	H	0.144
6	H	0.144
7	C	-0.491
8	C	-0.491
9	H	0.263
10	H	0.263
11	C	-0.729
12	C	-0.729
13	C	0.459
14	C	0.459

<r²>	220.827
(<r²>)^1/2	14.860

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)