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	hartrees
Energy at 0K	-38.665968
Energy at 298.15K	-38.673042
Nuclear repulsion energy	102.026534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3115	0.00
2	A_g	3128	3032	0.00
3	A_g	3121	3026	0.00
4	A_g	3115	3019	0.00
5	A_g	1667	1616	0.00
6	A_g	1612	1563	0.00
7	A_g	1426	1382	0.00
8	A_g	1316	1276	0.00
9	A_g	1300	1261	0.00
10	A_g	1205	1168	0.00
11	A_g	937	909	0.00
12	A_g	436	423	0.00
13	A_g	348	337	0.00
14	A_u	1048	1016	71.93
15	A_u	959	930	7.31
16	A_u	908	880	99.11
17	A_u	706	684	12.59
18	A_u	251	244	1.75
19	A_u	103	100	0.40
20	B_g	1015	984	0.00
21	B_g	911	883	0.00
22	B_g	890	863	0.00
23	B_g	612	593	0.00
24	B_g	232	225	0.00
25	B_u	3214	3115	46.86
26	B_u	3131	3035	64.98
27	B_u	3124	3028	29.57
28	B_u	3115	3019	0.80
29	B_u	1662	1611	30.85
30	B_u	1462	1417	2.01
31	B_u	1310	1270	3.61
32	B_u	1270	1231	3.32
33	B_u	1142	1107	6.34
34	B_u	968	938	2.97
35	B_u	535	519	6.44
36	B_u	145	141	2.14

Atom	x (Å)	y (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.212	1.498
C4	-1.212	-1.498
C5	1.218	2.850
C6	-1.218	-2.850
H7	0.956	-1.212
H8	-0.956	1.212
H9	2.163	0.961
H10	-2.163	-0.961
H11	2.148	3.415
H12	-2.148	-3.415
H13	-0.291	-3.425
H14	0.291	3.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3608	1.4616	2.4925	2.4882	3.7347	2.1198	1.0935	2.1816	2.7156	3.4775	4.6247	4.1155	2.7598
C2	1.3608		2.4925	1.4616	3.7347	2.4882	1.0935	2.1198	2.7156	2.1816	4.6247	3.4775	2.7598	4.1155
C3	1.4616	2.4925		3.8530	1.3524	4.9807	2.7217	2.1861	1.0928	4.1758	2.1338	5.9518	5.1468	2.1356
C4	2.4925	1.4616	3.8530		4.9807	1.3524	2.1861	2.7217	4.1758	1.0928	5.9518	2.1338	2.1356	5.1468
C5	2.4882	3.7347	1.3524	4.9807		6.1989	4.0705	2.7217	2.1128	5.0948	1.0883	7.1122	6.4538	1.0903
C6	3.7347	2.4882	4.9807	1.3524	6.1989		2.7217	4.0705	5.0948	2.1128	7.1122	1.0883	1.0903	6.4538
H7	2.1198	1.0935	2.7217	2.1861	4.0705	2.7217		3.0866	2.4859	3.1292	4.7782	3.8061	2.5399	4.6840
H8	1.0935	2.1198	2.1861	2.7217	2.7217	4.0705	3.0866		3.1292	2.4859	3.8061	4.7782	4.6840	2.5399
H9	2.1816	2.7156	1.0928	4.1758	2.1128	5.0948	2.4859	3.1292		4.7346	2.4544	6.1432	5.0259	3.0946
H10	2.7156	2.1816	4.1758	1.0928	5.0948	2.1128	3.1292	2.4859	4.7346		6.1432	2.4544	3.0946	5.0259
H11	3.4775	4.6247	2.1338	5.9518	1.0883	7.1122	4.7782	3.8061	2.4544	6.1432		8.0690	7.2618	1.8568
H12	4.6247	3.4775	5.9518	2.1338	7.1122	1.0883	3.8061	4.7782	6.1432	2.4544	8.0690		1.8568	7.2618
H13	4.1155	2.7598	5.1468	2.1356	6.4538	1.0903	2.5399	4.6840	5.0259	3.0946	7.2618	1.8568		6.8742
H14	2.7598	4.1155	2.1356	5.1468	1.0903	6.4538	4.6840	2.5399	3.0946	5.0259	1.8568	7.2618	6.8742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.004	C1	C2	H7	119.081
C1	C3	C5	124.262	C1	C3	H9	116.572
C2	C1	C3	124.004	C2	C1	H8	119.081
C2	C4	C6	124.262	C2	C4	H10	116.572
C3	C1	H8	116.915	C3	C5	H11	121.536
C3	C5	H14	121.543	C4	C2	H7	116.915
C4	C6	H12	121.536	C4	C6	H13	121.543
C5	C3	H9	119.167	C6	C4	H10	119.167
H11	C5	H14	116.922	H12	C6	H13	116.922

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	C	0.047
4	C	0.047
5	C	-0.543
6	C	-0.543
7	H	0.168
8	H	0.168
9	H	0.166
10	H	0.166
11	H	0.162
12	H	0.162
13	H	0.168
14	H	0.168

	x	y	z
x	10.726	5.034	0.000
y	5.034	23.696	0.000
z	0.000	0.000	5.059

<r²>	205.298
(<r²>)^1/2	14.328

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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