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	hartrees
Energy at 0K	-232.529198
Energy at 298.15K	-232.535355
HF Energy	-231.767106
Nuclear repulsion energy	189.355783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	3027	0.00
2	A_g	3186	3005	0.00
3	A_g	3094	2918	0.00
4	A_g	2194	2069	0.00
5	A_g	1556	1467	0.00
6	A_g	1462	1378	0.00
7	A_g	1418	1338	0.00
8	A_g	1153	1087	0.00
9	A_g	1095	1033	0.00
10	A_g	776	731	0.00
11	A_g	509	480	0.00
12	A_g	197	186	0.00
13	A_u	3167	2986	32.63
14	A_u	1542	1454	12.45
15	A_u	1084	1022	0.07
16	A_u	859	810	42.62
17	A_u	317	299	0.17
18	A_u	143	135	0.24
19	A_u	113	107	2.71
20	B_g	3167	2986	0.00
21	B_g	1542	1455	0.00
22	B_g	1081	1020	0.00
23	B_g	698	659	0.00
24	B_g	453	427	0.00
25	B_g	135	127	0.00
26	B_u	3210	3027	29.99
27	B_u	3187	3005	8.38
28	B_u	3094	2918	54.93
29	B_u	1725	1627	8.26
30	B_u	1547	1459	14.87
31	B_u	1460	1377	11.35
32	B_u	1326	1250	15.05
33	B_u	1145	1079	5.68
34	B_u	970	914	25.26
35	B_u	534	503	9.20
36	B_u	107	101	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	0.638	0.000
C2	0.004	-0.638	0.000
C3	0.004	1.965	0.000
C4	-0.004	-1.965	0.000
C5	-1.230	2.821	0.000
C6	1.230	-2.821	0.000
H7	0.962	2.487	0.000
H8	-0.962	-2.487	0.000
H9	-2.132	2.205	0.000
H10	2.132	-2.205	0.000
H11	-1.250	3.471	0.882
H12	-1.250	3.471	-0.882
H13	1.250	-3.471	0.882
H14	1.250	-3.471	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2759	1.3268	2.6026	2.5035	3.6720	2.0865	3.2689	2.6431	3.5561	3.2178	3.2178	4.3851	4.3851
C2	1.2759		2.6026	1.3268	3.6720	2.5035	3.2689	2.0865	3.5561	2.6431	4.3851	4.3851	3.2178	3.2178
C3	1.3268	2.6026		3.9294	1.5016	4.9399	1.0915	4.5557	2.1494	4.6817	2.1488	2.1488	5.6456	5.6456
C4	2.6026	1.3268	3.9294		4.9399	1.5016	4.5557	1.0915	4.6817	2.1494	5.6456	5.6456	2.1488	2.1488
C5	2.5035	3.6720	1.5016	4.9399		6.1543	2.2171	5.3148	1.0919	6.0468	1.0957	1.0957	6.8196	6.8196
C6	3.6720	2.5035	4.9399	1.5016	6.1543		5.3148	2.2171	6.0468	1.0919	6.8196	6.8196	1.0957	1.0957
H7	2.0865	3.2689	1.0915	4.5557	2.2171	5.3148		5.3339	3.1068	4.8364	2.5762	2.5762	6.0298	6.0298
H8	3.2689	2.0865	4.5557	1.0915	5.3148	2.2171	5.3339		4.8364	3.1068	6.0298	6.0298	2.5762	2.5762
H9	2.6431	3.5561	2.1494	4.6817	1.0919	6.0468	3.1068	4.8364		6.1348	1.7767	1.7767	6.6657	6.6657
H10	3.5561	2.6431	4.6817	2.1494	6.0468	1.0919	4.8364	3.1068	6.1348		6.6657	6.6657	1.7767	1.7767
H11	3.2178	4.3851	2.1488	5.6456	1.0957	6.8196	2.5762	6.0298	1.7767	6.6657		1.7638	7.3776	7.5855
H12	3.2178	4.3851	2.1488	5.6456	1.0957	6.8196	2.5762	6.0298	1.7767	6.6657	1.7638		7.5855	7.3776
H13	4.3851	3.2178	5.6456	2.1488	6.8196	1.0957	6.0298	2.5762	6.6657	1.7767	7.3776	7.5855		1.7638
H14	4.3851	3.2178	5.6456	2.1488	6.8196	1.0957	6.0298	2.5762	6.6657	1.7767	7.5855	7.3776	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.320	C1	C3	C5	124.418
C1	C3	H7	118.948	C2	C1	C3	179.320
C2	C4	C6	124.418	C2	C4	H8	118.948
C3	C5	H9	110.952	C3	C5	H11	110.677
C3	C5	H12	110.677	C4	C6	H10	110.952
C4	C6	H13	110.677	C4	C6	H14	110.677
C5	C3	H7	116.633	C6	C4	H8	116.633
H9	C5	H11	108.613	H9	C5	H12	108.613
H10	C6	H13	108.613	H10	C6	H14	108.613
H11	C5	H12	107.195	H13	C6	H14	107.195

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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