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	hartrees
Energy at 0K	-38.608424
Energy at 298.15K	-38.615634
Nuclear repulsion energy	101.559696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3129	0.00
2	A_g	3114	3035	0.00
3	A_g	3106	3027	0.00
4	A_g	3100	3021	0.00
5	A_g	1668	1626	0.00
6	A_g	1605	1564	0.00
7	A_g	1438	1402	0.00
8	A_g	1336	1302	0.00
9	A_g	1311	1277	0.00
10	A_g	1223	1192	0.00
11	A_g	948	923	0.00
12	A_g	439	428	0.00
13	A_g	350	341	0.00
14	A_u	1060	1033	72.64
15	A_u	983	958	32.02
16	A_u	944	920	98.28
17	A_u	716	698	14.03
18	A_u	253	247	1.96
19	A_u	106	103	0.39
20	B_g	1033	1006	0.00
21	B_g	952	928	0.00
22	B_g	923	899	0.00
23	B_g	622	606	0.00
24	B_g	237	231	0.00
25	B_u	3211	3129	63.48
26	B_u	3118	3039	73.13
27	B_u	3109	3030	25.26
28	B_u	3099	3020	9.07
29	B_u	1657	1615	33.47
30	B_u	1475	1437	4.06
31	B_u	1325	1292	3.80
32	B_u	1293	1260	1.41
33	B_u	1156	1126	8.43
34	B_u	979	954	4.34
35	B_u	542	528	5.43
36	B_u	146	142	1.77

Atom	x (Å)	y (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.217	1.506
C4	-1.217	-1.506
C5	1.224	2.869
C6	-1.224	-2.869
H7	0.955	-1.218
H8	-0.955	1.218
H9	2.168	0.967
H10	-2.168	-0.967
H11	2.154	3.433
H12	-2.154	-3.433
H13	-0.299	-3.444
H14	0.299	3.444

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3706	1.4680	2.5067	2.5032	3.7590	2.1292	1.0932	2.1863	2.7262	3.4914	4.6477	4.1403	2.7750
C2	1.3706		2.5067	1.4680	3.7590	2.5032	1.0932	2.1292	2.7262	2.1863	4.6477	3.4914	2.7750	4.1403
C3	1.4680	2.5067		3.8729	1.3626	5.0100	2.7365	2.1909	1.0929	4.1926	2.1426	5.9800	5.1771	2.1447
C4	2.5067	1.4680	3.8729		5.0100	1.3626	2.1909	2.7365	4.1926	1.0929	5.9800	2.1426	2.1447	5.1771
C5	2.5032	3.7590	1.3626	5.0100		6.2381	4.0954	2.7339	2.1226	5.1210	1.0877	7.1502	6.4940	1.0900
C6	3.7590	2.5032	5.0100	1.3626	6.2381		2.7339	4.0954	5.1210	2.1226	7.1502	1.0877	1.0900	6.4940
H7	2.1292	1.0932	2.7365	2.1909	4.0954	2.7339		3.0949	2.4995	3.1328	4.8029	3.8174	2.5550	4.7079
H8	1.0932	2.1292	2.1909	2.7365	2.7339	4.0954	3.0949		3.1328	2.4995	3.8174	4.8029	4.7079	2.5550
H9	2.1863	2.7262	1.0929	4.1926	2.1226	5.1210	2.4995	3.1328		4.7482	2.4656	6.1681	5.0544	3.1030
H10	2.7262	2.1863	4.1926	1.0929	5.1210	2.1226	3.1328	2.4995	4.7482		6.1681	2.4656	3.1030	5.0544
H11	3.4914	4.6477	2.1426	5.9800	1.0877	7.1502	4.8029	3.8174	2.4656	6.1681		8.1057	7.3015	1.8556
H12	4.6477	3.4914	5.9800	2.1426	7.1502	1.0877	3.8174	4.8029	6.1681	2.4656	8.1057		1.8556	7.3015
H13	4.1403	2.7750	5.1771	2.1447	6.4940	1.0900	2.5550	4.7079	5.0544	3.1030	7.3015	1.8556		6.9142
H14	2.7750	4.1403	2.1447	5.1771	1.0900	6.4940	4.7079	2.5550	3.1030	5.0544	1.8556	7.3015	6.9142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.995	C1	C2	H7	119.149
C1	C3	C5	124.299	C1	C3	H9	116.474
C2	C1	C3	123.995	C2	C1	H8	119.149
C2	C4	C6	124.299	C2	C4	H10	116.474
C3	C1	H8	116.856	C3	C5	H11	121.556
C3	C5	H14	121.563	C4	C2	H7	116.856
C4	C6	H12	121.556	C4	C6	H13	121.563
C5	C3	H9	119.226	C6	C4	H10	119.226
H11	C5	H14	116.881	H12	C6	H13	116.881

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	-0.149
2	C	-0.149
3	C	0.097
4	C	0.097
5	C	-0.468
6	C	-0.468
7	H	0.135
8	H	0.135
9	H	0.129
10	H	0.129
11	H	0.122
12	H	0.122
13	H	0.134
14	H	0.134

	x	y	z
x	10.526	4.985	0.000
y	4.985	23.870	0.000
z	0.000	0.000	4.783

<r²>	207.496
(<r²>)^1/2	14.405

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)