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	hartrees
Energy at 0K	-233.106383
Energy at 298.15K	-233.113487
HF Energy	-232.853014
Nuclear repulsion energy	193.722123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	3114	0.00
2	A_g	3195	3033	0.00
3	A_g	3183	3021	0.00
4	A_g	3176	3015	0.00
5	A_g	1722	1635	0.00
6	A_g	1659	1574	0.00
7	A_g	1466	1392	0.00
8	A_g	1355	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	334	0.00
14	A_u	1063	1009	57.51
15	A_u	976	926	2.90
16	A_u	919	873	77.79
17	A_u	712	676	7.91
18	A_u	255	242	1.45
19	A_u	99	94	0.26
20	B_g	1032	980	0.00
21	B_g	921	874	0.00
22	B_g	888	843	0.00
23	B_g	619	587	0.00
24	B_g	218	207	0.00
25	B_u	3281	3114	28.96
26	B_u	3195	3033	10.71
27	B_u	3187	3026	56.78
28	B_u	3175	3014	0.03
29	B_u	1712	1625	13.36
30	B_u	1501	1425	2.03
31	B_u	1349	1280	3.62
32	B_u	1307	1240	2.37
33	B_u	1178	1118	5.47
34	B_u	995	944	2.59
35	B_u	545	518	4.84
36	B_u	148	141	1.91

Atom	x (Å)	y (Å)
C1	-0.185	0.638
C2	0.185	-0.638
C3	0.185	1.790
C4	-0.185	-1.790
C5	0.415	2.956
C6	-0.415	-2.956
H7	1.175	-0.869
H8	-1.175	0.869
H9	1.711	1.385
H10	-1.711	-1.385
H11	1.125	3.671
H12	-1.125	-3.671
H13	0.564	-3.237
H14	-0.564	3.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3290	1.2096	2.4286	2.3945	3.6022	2.0300	1.0169	2.0377	2.5348	3.3035	4.4110	3.9472	2.6264
C2	1.3290		2.4286	1.2096	3.6022	2.3945	1.0169	2.0300	2.5348	2.0377	4.4110	3.3035	2.6264	3.9472
C3	1.2096	2.4286		3.5996	1.1888	4.7846	2.8378	1.6422	1.5798	3.6982	2.1029	5.6163	5.0418	1.6293
C4	2.4286	1.2096	3.5996		4.7846	1.1888	1.6422	2.8378	3.6982	1.5798	5.6163	2.1029	1.6293	5.0418
C5	2.3945	3.6022	1.1888	4.7846		5.9711	3.9003	2.6242	2.0370	4.8344	1.0070	6.8044	6.1954	1.0193
C6	3.6022	2.3945	4.7846	1.1888	5.9711		2.6242	3.9003	4.8344	2.0370	6.8044	1.0070	1.0193	6.1954
H7	2.0300	1.0169	2.8378	1.6422	3.9003	2.6242		2.9229	2.3170	2.9321	4.5406	3.6250	2.4455	4.4595
H8	1.0169	2.0300	1.6422	2.8378	2.6242	3.9003	2.9229		2.9321	2.3170	3.6250	4.5406	4.4595	2.4455
H9	2.0377	2.5348	1.5798	3.6982	2.0370	4.8344	2.3170	2.9321		4.4032	2.3604	5.7974	4.7623	2.9344
H10	2.5348	2.0377	3.6982	1.5798	4.8344	2.0370	2.9321	2.3170	4.4032		5.7974	2.3604	2.9344	4.7623
H11	3.3035	4.4110	2.1029	5.6163	1.0070	6.8044	4.5406	3.6250	2.3604	5.7974		7.6794	6.9311	1.7442
H12	4.4110	3.3035	5.6163	2.1029	6.8044	1.0070	3.6250	4.5406	5.7974	2.3604	7.6794		1.7442	6.9311
H13	3.9472	2.6264	5.0418	1.6293	6.1954	1.0193	2.4455	4.4595	4.7623	2.9344	6.9311	1.7442		6.5720
H14	2.6264	3.9472	1.6293	5.0418	1.0193	6.1954	4.4595	2.4455	2.9344	4.7623	1.7442	6.9311	6.5720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	146.107	C1	C2	H7	119.243
C1	C3	C5	173.433	C1	C3	H9	92.899
C2	C1	C3	146.107	C2	C1	H8	119.243
C2	C4	C6	173.433	C2	C4	H10	92.899
C3	C1	H8	94.650	C3	C5	H11	146.418
C3	C5	H14	94.782	C4	C2	H7	94.650
C4	C6	H12	146.418	C4	C6	H13	94.782
C5	C3	H9	93.668	C6	C4	H10	93.668
H11	C5	H14	118.799	H12	C6	H13	118.799

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	C	-0.094
4	C	-0.094
5	C	-0.380
6	C	-0.380
7	H	0.152
8	H	0.152
9	H	0.154
10	H	0.154
11	H	0.162
12	H	0.162
13	H	0.157
14	H	0.157

	x	y	z
x	9.550	4.158	0.000
y	4.158	20.471	0.000
z	0.000	0.000	3.276

<r²>	256.912
(<r²>)^1/2	16.028

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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