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	hartrees
Energy at 0K	-233.114952
Energy at 298.15K
HF Energy	-232.853071
Nuclear repulsion energy	193.779885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	3113	0.00
2	A_g	3195	3031	0.00
3	A_g	3183	3020	0.00
4	A_g	3173	3010	0.00
5	A_g	1723	1635	0.00
6	A_g	1660	1575	0.00
7	A_g	1467	1392	0.00
8	A_g	1356	1286	0.00
9	A_g	1338	1270	0.00
10	A_g	1243	1180	0.00
11	A_g	962	913	0.00
12	A_g	448	425	0.00
13	A_g	352	333	0.00
14	A_u	1065	1010	57.68
15	A_u	978	928	2.62
16	A_u	921	874	77.64
17	A_u	712	676	8.01
18	A_u	255	242	1.47
19	A_u	99	94	0.26
20	B_g	1033	980	0.00
21	B_g	922	875	0.00
22	B_g	891	845	0.00
23	B_g	620	588	0.00
24	B_g	220	208	0.00
25	B_u	3282	3113	28.71
26	B_u	3195	3031	10.44
27	B_u	3187	3023	55.80
28	B_u	3174	3011	1.55
29	B_u	1713	1626	13.33
30	B_u	1502	1425	2.09
31	B_u	1350	1280	3.61
32	B_u	1308	1240	2.35
33	B_u	1179	1118	5.55
34	B_u	995	944	2.61
35	B_u	546	518	4.81
36	B_u	147	140	1.92

Atom	x (Å)	y (Å)
C1	-0.001	0.675
C2	0.001	-0.675
C3	1.202	1.494
C4	-1.202	-1.494
C5	1.202	2.837
C6	-1.202	-2.837
H7	0.951	-1.210
H8	-0.951	1.210
H9	2.149	0.955
H10	-2.149	-0.955
H11	2.124	3.408
H12	-2.124	-3.408
H13	-0.278	-3.407
H14	0.278	3.407

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3501	1.4554	2.4789	2.4739	3.7113	2.1120	1.0898	2.1681	2.6960	3.4619	4.6017	4.0917	2.7464
C2	1.3501		2.4789	1.4554	3.7113	2.4739	1.0898	2.1120	2.6960	2.1681	4.6017	3.4619	2.7464	4.0917
C3	1.4554	2.4789		3.8344	1.3430	4.9528	2.7154	2.1714	1.0890	4.1501	2.1247	5.9234	5.1194	2.1253
C4	2.4789	1.4554	3.8344		4.9528	1.3430	2.1714	2.7154	4.1501	1.0890	5.9234	2.1247	2.1253	5.1194
C5	2.4739	3.7113	1.3430	4.9528		6.1616	4.0546	2.6981	2.1062	5.0600	1.0845	7.0750	6.4168	1.0864
C6	3.7113	2.4739	4.9528	1.3430	6.1616		2.6981	4.0546	5.0600	2.1062	7.0750	1.0845	1.0864	6.4168
H7	2.1120	1.0898	2.7154	2.1714	4.0546	2.6981		3.0779	2.4746	3.1099	4.7647	3.7793	2.5172	4.6663
H8	1.0898	2.1120	2.1714	2.7154	2.6981	4.0546	3.0779		3.1099	2.4746	3.7793	4.7647	4.6663	2.5172
H9	2.1681	2.6960	1.0890	4.1501	2.1062	5.0600	2.4746	3.1099		4.7027	2.4529	6.1066	4.9917	3.0845
H10	2.6960	2.1681	4.1501	1.0890	5.0600	2.1062	3.1099	2.4746	4.7027		6.1066	2.4529	3.0845	4.9917
H11	3.4619	4.6017	2.1247	5.9234	1.0845	7.0750	4.7647	3.7793	2.4529	6.1066		8.0311	7.2259	1.8463
H12	4.6017	3.4619	5.9234	2.1247	7.0750	1.0845	3.7793	4.7647	6.1066	2.4529	8.0311		1.8463	7.2259
H13	4.0917	2.7464	5.1194	2.1253	6.4168	1.0864	2.5172	4.6663	4.9917	3.0845	7.2259	1.8463		6.8372
H14	2.7464	4.0917	2.1253	5.1194	1.0864	6.4168	4.6663	2.5172	3.0845	4.9917	1.8463	7.2259	6.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.111	C1	C2	H7	119.517
C1	C3	C5	124.221	C1	C3	H9	116.144
C2	C1	C3	124.111	C2	C1	H8	119.517
C2	C4	C6	124.221	C2	C4	H10	116.144
C3	C1	H8	116.372	C3	C5	H11	121.786
C3	C5	H14	121.691	C4	C2	H7	116.372
C4	C6	H12	121.786	C4	C6	H13	121.691
C5	C3	H9	119.635	C6	C4	H10	119.635
H11	C5	H14	116.522	H12	C6	H13	116.522

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: B2PLYP=FULLultrafine/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-1,3,5-triene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)