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	hartrees
Energy at 0K	-38.262602
Energy at 298.15K	-38.268699
HF Energy	-37.495067
Nuclear repulsion energy	99.751132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3032	23.95
2	A₁	3159	3010	7.50
3	A₁	3056	2912	17.81
4	A₁	2125	2024	1.53
5	A₁	1531	1458	7.55
6	A₁	1441	1373	7.14
7	A₁	1390	1324	0.02
8	A₁	1137	1083	1.51
9	A₁	1075	1025	0.60
10	A₁	761	725	0.46
11	A₁	469	447	7.79
12	A₁	98	93	1.77
13	A₂	3138	2990	0.00
14	A₂	1513	1441	0.00
15	A₂	1062	1012	0.00
16	A₂	822	783	0.00
17	A₂	452	431	0.00
18	A₂	225	215	0.00
19	A₂	110	105	0.00
20	B₁	3138	2990	41.95
21	B₁	1514	1442	15.17
22	B₁	1059	1009	2.83
23	B₁	673	642	52.28
24	B₁	246	235	4.67
25	B₁	110	105	1.32
26	B₂	3182	3031	18.12
27	B₂	3160	3010	0.47
28	B₂	3056	2912	57.91
29	B₂	1674	1595	4.24
30	B₂	1521	1449	14.96
31	B₂	1439	1371	7.16
32	B₂	1288	1227	15.74
33	B₂	1111	1059	1.39
34	B₂	947	902	24.71
35	B₂	546	520	2.18
36	B₂	212	202	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.184	1.599
H2	0.885	3.467	0.738
H3	-0.885	3.467	0.738
H4	0.000	-2.184	1.599
H5	0.885	-3.467	0.738
H6	-0.885	-3.467	0.738
C7	0.000	2.819	0.710
C8	0.000	-2.819	0.710
H9	0.000	2.502	-1.509
H10	0.000	-2.502	-1.509
C11	0.000	-0.642	-0.551
C12	0.000	0.642	-0.551
C13	0.000	1.978	-0.551
C14	0.000	-1.978	-0.551

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7808	1.7808	4.3675	5.7841	5.7841	1.0930	5.0814	3.1248	5.6228	3.5503	2.6459	2.1595	4.6844
H2	1.7808		1.7694	5.7841	6.9341	7.1563	1.0969	6.3483	2.6011	6.4389	4.3960	3.2291	2.1586	5.6652
H3	1.7808	1.7694		5.7841	7.1563	6.9341	1.0969	6.3483	2.6011	6.4389	4.3960	3.2291	2.1586	5.6652
H4	4.3675	5.7841	5.7841		1.7808	1.7808	5.0814	1.0930	5.6228	3.1248	2.6459	3.5503	4.6844	2.1595
H5	5.7841	6.9341	7.1563	1.7808		1.7694	6.3483	1.0969	6.4389	2.6011	3.2291	4.3960	5.6652	2.1586
H6	5.7841	7.1563	6.9341	1.7808	1.7694		6.3483	1.0969	6.4389	2.6011	3.2291	4.3960	5.6652	2.1586
C7	1.0930	1.0969	1.0969	5.0814	6.3483	6.3483		5.6386	2.2420	5.7652	3.6833	2.5164	1.5153	4.9604
C8	5.0814	6.3483	6.3483	1.0930	1.0969	1.0969	5.6386		5.7652	2.2420	2.5164	3.6833	4.9604	1.5153
H9	3.1248	2.6011	2.6011	5.6228	6.4389	6.4389	2.2420	5.7652		5.0033	3.2861	2.0926	1.0924	4.5814
H10	5.6228	6.4389	6.4389	3.1248	2.6011	2.6011	5.7652	2.2420	5.0033		2.0926	3.2861	4.5814	1.0924
C11	3.5503	4.3960	4.3960	2.6459	3.2291	3.2291	3.6833	2.5164	3.2861	2.0926		1.2831	2.6199	1.3368
C12	2.6459	3.2291	3.2291	3.5503	4.3960	4.3960	2.5164	3.6833	2.0926	3.2861	1.2831		1.3368	2.6199
C13	2.1595	2.1586	2.1586	4.6844	5.6652	5.6652	1.5153	4.9604	1.0924	4.5814	2.6199	1.3368		3.9566
C14	4.6844	5.6652	5.6652	2.1595	2.1586	2.1586	4.9604	1.5153	4.5814	1.0924	1.3368	2.6199	3.9566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.820	H1	C7	H3	108.820
H1	C7	C13	110.734	H2	C7	H3	107.528
H2	C7	C13	110.428	H3	C7	C13	110.428
H4	C8	H5	108.820	H4	C8	H6	108.820
H4	C8	C14	110.734	H5	C8	H6	107.528
H5	C8	C14	110.428	H6	C8	C14	110.428
C7	C13	H9	117.664	C7	C13	C12	123.723
C8	C14	H10	117.664	C8	C14	C11	123.723
H9	C13	C12	118.614	H10	C14	C11	118.614
C11	C12	C13	179.988	C12	C11	C14	179.988

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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