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	hartrees
Energy at 0K	-233.229059
Energy at 298.15K	-233.221328
HF Energy	-233.417935
Nuclear repulsion energy	194.077842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3122	0.00
2	A_g	3150	3040	0.00
3	A_g	3139	3029	0.00
4	A_g	3131	3022	0.00
5	A_g	1698	1638	0.00
6	A_g	1644	1587	0.00
7	A_g	1440	1389	0.00
8	A_g	1332	1285	0.00
9	A_g	1314	1268	0.00
10	A_g	1221	1178	0.00
11	A_g	944	911	0.00
12	A_g	446	430	0.00
13	A_g	349	337	0.00
14	A_u	1068	1031	41.83
15	A_u	983	948	3.48
16	A_u	930	897	61.73
17	A_u	717	692	7.36
18	A_u	258	249	1.03
19	A_u	101	97	0.22
20	B_g	1036	1000	0.00
21	B_g	934	901	0.00
22	B_g	909	877	0.00
23	B_g	624	602	0.00
24	B_g	228	220	0.00
25	B_u	3236	3122	22.91
26	B_u	3150	3040	7.40
27	B_u	3145	3035	53.76
28	B_u	3131	3021	0.07
29	B_u	1694	1634	16.36
30	B_u	1469	1418	2.97
31	B_u	1329	1283	3.68
32	B_u	1282	1237	2.37
33	B_u	1158	1118	5.95
34	B_u	981	946	2.47
35	B_u	539	520	6.20
36	B_u	146	141	2.08

Atom	x (Å)	y (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.192	1.493
C4	-1.192	-1.493
C5	1.196	2.832
C6	-1.196	-2.832
H7	0.954	-1.201
H8	-0.954	1.201
H9	2.141	0.959
H10	-2.141	-0.959
H11	2.118	3.402
H12	-2.118	-3.402
H13	-0.271	-3.402
H14	0.271	3.402

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3479	1.4466	2.4736	2.4674	3.7045	2.1034	1.0898	2.1602	2.6929	3.4534	4.5931	4.0848	2.7413
C2	1.3479		2.4736	1.4466	3.7045	2.4674	1.0898	2.1034	2.6929	2.1602	4.5931	3.4534	2.7413	4.0848
C3	1.4466	2.4736		3.8217	1.3389	4.9409	2.7044	2.1661	1.0892	4.1384	2.1211	5.9092	5.1092	2.1192
C4	2.4736	1.4466	3.8217		4.9409	1.3389	2.1661	2.7044	4.1384	1.0892	5.9092	2.1211	2.1192	5.1092
C5	2.4674	3.7045	1.3389	4.9409		6.1486	4.0400	2.6989	2.0984	5.0507	1.0838	7.0599	6.4043	1.0861
C6	3.7045	2.4674	4.9409	1.3389	6.1486		2.6989	4.0400	5.0507	2.0984	7.0599	1.0838	1.0861	6.4043
H7	2.1034	1.0898	2.7044	2.1661	4.0400	2.6989		3.0671	2.4644	3.1048	4.7472	3.7791	2.5192	4.6528
H8	1.0898	2.1034	2.1661	2.7044	2.6989	4.0400	3.0671		3.1048	2.4644	3.7791	4.7472	4.6528	2.5192
H9	2.1602	2.6929	1.0892	4.1384	2.0984	5.0507	2.4644	3.1048		4.6925	2.4429	6.0956	4.9836	3.0766
H10	2.6929	2.1602	4.1384	1.0892	5.0507	2.0984	3.1048	2.4644	4.6925		6.0956	2.4429	3.0766	4.9836
H11	3.4534	4.5931	2.1211	5.9092	1.0838	7.0599	4.7472	3.7791	2.4429	6.0956		8.0143	7.2108	1.8469
H12	4.5931	3.4534	5.9092	2.1211	7.0599	1.0838	3.7791	4.7472	6.0956	2.4429	8.0143		1.8469	7.2108
H13	4.0848	2.7413	5.1092	2.1192	6.4043	1.0861	2.5192	4.6528	4.9836	3.0766	7.2108	1.8469		6.8252
H14	2.7413	4.0848	2.1192	5.1092	1.0861	6.4043	4.6528	2.5192	3.0766	4.9836	1.8469	7.2108	6.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.378	C1	C2	H7	119.436
C1	C3	C5	124.531	C1	C3	H9	115.857
C2	C1	C3	124.378	C2	C1	H8	119.436
C2	C4	C6	124.531	C2	C4	H10	115.857
C3	C1	H8	116.185	C3	C5	H11	121.843
C3	C5	H14	121.671	C4	C2	H7	116.185
C4	C6	H12	121.843	C4	C6	H13	121.671
C5	C3	H9	119.612	C6	C4	H10	119.612
H11	C5	H14	116.486	H12	C6	H13	116.486

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

using model chemistry: G4

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	-0.067
2	C	-0.067
3	C	0.008
4	C	0.008
5	C	-0.333
6	C	-0.333
7	H	0.084
8	H	0.084
9	H	0.086
10	H	0.086
11	H	0.116
12	H	0.116
13	H	0.107
14	H	0.107

<r²>	256.248
(<r²>)^1/2	16.008

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

using model chemistry: G4

States and conformations

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