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	hartrees
Energy at 0K	-233.490294
Energy at 298.15K	-233.497479
Nuclear repulsion energy	194.442669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3116	0.00
2	A_g	3138	3033	0.00
3	A_g	3130	3025	0.00
4	A_g	3122	3018	0.00
5	A_g	1690	1633	0.00
6	A_g	1637	1582	0.00
7	A_g	1440	1392	0.00
8	A_g	1335	1291	0.00
9	A_g	1318	1274	0.00
10	A_g	1221	1181	0.00
11	A_g	950	919	0.00
12	A_g	447	432	0.00
13	A_g	355	343	0.00
14	A_u	1058	1022	64.08
15	A_u	972	940	15.81
16	A_u	932	901	68.73
17	A_u	713	689	12.28
18	A_u	256	247	1.50
19	A_u	101	97	0.39
20	B_g	1027	993	0.00
21	B_g	939	908	0.00
22	B_g	909	879	0.00
23	B_g	619	598	0.00
24	B_g	226	218	0.00
25	B_u	3224	3116	23.22
26	B_u	3138	3033	10.82
27	B_u	3137	3032	47.93
28	B_u	3122	3017	0.71
29	B_u	1685	1629	28.09
30	B_u	1472	1423	3.66
31	B_u	1329	1284	3.82
32	B_u	1289	1246	1.88
33	B_u	1159	1120	6.25
34	B_u	983	950	2.41
35	B_u	547	528	6.50
36	B_u	150	145	2.12

Atom	x (Å)	y (Å)
C1	0.000	0.673
C2	0.000	-0.673
C3	1.193	1.488
C4	-1.193	-1.488
C5	1.197	2.825
C6	-1.197	-2.825
H7	0.951	-1.198
H8	-0.951	1.198
H9	2.141	0.958
H10	-2.141	-0.958
H11	2.119	3.389
H12	-2.119	-3.389
H13	-0.275	-3.392
H14	0.275	3.392

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3453	1.4453	2.4685	2.4630	3.6970	2.0987	1.0865	2.1601	2.6914	3.4450	4.5811	4.0743	2.7336
C2	1.3453		2.4685	1.4453	3.6970	2.4630	1.0865	2.0987	2.6914	2.1601	4.5811	3.4450	2.7336	4.0743
C3	1.4453	2.4685		3.8151	1.3368	4.9314	2.6975	2.1636	1.0862	4.1355	2.1141	5.8956	5.0966	2.1141
C4	2.4685	1.4453	3.8151		4.9314	1.3368	2.1636	2.6975	4.1355	1.0862	5.8956	2.1141	2.1141	5.0966
C5	2.4630	3.6970	1.3368	4.9314		6.1366	4.0309	2.6946	2.0921	5.0455	1.0807	7.0435	6.3893	1.0831
C6	3.6970	2.4630	4.9314	1.3368	6.1366		2.6946	4.0309	5.0455	2.0921	7.0435	1.0807	1.0831	6.3893
H7	2.0987	1.0865	2.6975	2.1636	4.0309	2.6946		3.0595	2.4631	3.1014	4.7335	3.7714	2.5131	4.6402
H8	1.0865	2.0987	2.1636	2.6975	2.6946	4.0309	3.0595		3.1014	2.4631	3.7714	4.7335	4.6402	2.5131
H9	2.1601	2.6914	1.0862	4.1355	2.0921	5.0455	2.4631	3.1014		4.6915	2.4308	6.0865	4.9762	3.0676
H10	2.6914	2.1601	4.1355	1.0862	5.0455	2.0921	3.1014	2.4631	4.6915		6.0865	2.4308	3.0676	4.9762
H11	3.4450	4.5811	2.1141	5.8956	1.0807	7.0435	4.7335	3.7714	2.4308	6.0865		7.9937	7.1913	1.8447
H12	4.5811	3.4450	5.8956	2.1141	7.0435	1.0807	3.7714	4.7335	6.0865	2.4308	7.9937		1.8447	7.1913
H13	4.0743	2.7336	5.0966	2.1141	6.3893	1.0831	2.5131	4.6402	4.9762	3.0676	7.1913	1.8447		6.8070
H14	2.7336	4.0743	2.1141	5.0966	1.0831	6.3893	4.6402	2.5131	3.0676	4.9762	1.8447	7.1913	6.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.358	C1	C2	H7	118.933
C1	C3	C5	124.530	C1	C3	H9	116.424
C2	C1	C3	124.358	C2	C1	H8	118.933
C2	C4	C6	124.530	C2	C4	H10	116.424
C3	C1	H8	116.710	C3	C5	H11	121.611
C3	C5	H14	121.414	C4	C2	H7	116.710
C4	C6	H12	121.611	C4	C6	H13	121.414
C5	C3	H9	119.046	C6	C4	H10	119.046
H11	C5	H14	116.975	H12	C6	H13	116.975

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.087	-0.154
2	C	-0.087	-0.159
3	C	-0.047	-0.038
4	C	-0.047	-0.020
5	C	-0.288	-0.412
6	C	-0.288	-0.424
7	H	0.097	0.150
8	H	0.097	0.150
9	H	0.107	0.119
10	H	0.107	0.113
11	H	0.112	0.164
12	H	0.112	0.167
13	H	0.106	0.173
14	H	0.106	0.170

	x	y	z
x	10.852	4.877	0.000
y	4.877	22.896	0.000
z	0.000	0.000	5.606

<r²>	255.888
(<r²>)^1/2	15.996

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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