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	hartrees
Energy at 0K	-233.229762
Energy at 298.15K	-233.236848
Nuclear repulsion energy	191.917580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3152	0.00
2	A_g	3088	3064	0.00
3	A_g	3068	3045	0.00
4	A_g	3061	3038	0.00
5	A_g	1634	1622	0.00
6	A_g	1596	1584	0.00
7	A_g	1436	1425	0.00
8	A_g	1334	1324	0.00
9	A_g	1307	1297	0.00
10	A_g	1219	1210	0.00
11	A_g	945	938	0.00
12	A_g	442	438	0.00
13	A_g	350	348	0.00
14	A_u	1040	1032	57.59
15	A_u	951	944	10.04
16	A_u	906	899	84.03
17	A_u	694	689	9.03
18	A_u	251	249	1.29
19	A_u	103	102	0.30
20	B_g	1007	999	0.00
21	B_g	915	908	0.00
22	B_g	888	882	0.00
23	B_g	607	602	0.00
24	B_g	233	231	0.00
25	B_u	3176	3152	49.62
26	B_u	3088	3064	16.78
27	B_u	3077	3054	78.43
28	B_u	3060	3036	2.03
29	B_u	1641	1628	15.73
30	B_u	1472	1461	2.29
31	B_u	1323	1313	3.19
32	B_u	1296	1287	1.53
33	B_u	1157	1148	6.16
34	B_u	978	971	2.92
35	B_u	543	539	5.17
36	B_u	147	146	1.44

Atom	x (Å)	y (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.201	1.509
C4	-1.201	-1.509
C5	1.206	2.869
C6	-1.206	-2.869
H7	0.962	-1.216
H8	-0.962	1.216
H9	2.159	0.972
H10	-2.159	-0.972
H11	2.136	3.442
H12	-2.136	-3.442
H13	-0.277	-3.447
H14	0.277	3.447

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3704	1.4561	2.5012	2.4947	3.7532	2.1303	1.0983	2.1775	2.7214	3.4872	4.6470	4.1417	2.7759
C2	1.3704		2.5012	1.4561	3.7532	2.4947	1.0983	2.1303	2.7214	2.1775	4.6470	3.4872	2.7759	4.1417
C3	1.4561	2.5012		3.8567	1.3600	4.9959	2.7352	2.1821	1.0981	4.1762	2.1472	5.9702	5.1717	2.1473
C4	2.5012	1.4561	3.8567		4.9959	1.3600	2.1821	2.7352	4.1762	1.0981	5.9702	2.1472	2.1473	5.1717
C5	2.4947	3.7532	1.3600	4.9959		6.2243	4.0921	2.7262	2.1226	5.1063	1.0920	7.1411	6.4880	1.0946
C6	3.7532	2.4947	4.9959	1.3600	6.2243		2.7262	4.0921	5.1063	2.1226	7.1411	1.0920	1.0946	6.4880
H7	2.1303	1.0983	2.7352	2.1821	4.0921	2.7262		3.1002	2.4939	3.1297	4.8034	3.8143	2.5521	4.7131
H8	1.0983	2.1303	2.1821	2.7352	2.7262	4.0921	3.1002		3.1297	2.4939	3.8143	4.8034	4.7131	2.5521
H9	2.1775	2.7214	1.0981	4.1762	2.1226	5.1063	2.4939	3.1297		4.7348	2.4700	6.1583	5.0459	3.1094
H10	2.7214	2.1775	4.1762	1.0981	5.1063	2.1226	3.1297	2.4939	4.7348		6.1583	2.4700	3.1094	5.0459
H11	3.4872	4.6470	2.1472	5.9702	1.0920	7.1411	4.8034	3.8143	2.4700	6.1583		8.1014	7.2994	1.8590
H12	4.6470	3.4872	5.9702	2.1472	7.1411	1.0920	3.8143	4.8034	6.1583	2.4700	8.1014		1.8590	7.2994
H13	4.1417	2.7759	5.1717	2.1473	6.4880	1.0946	2.5521	4.7131	5.0459	3.1094	7.2994	1.8590		6.9167
H14	2.7759	4.1417	2.1473	5.1717	1.0946	6.4880	4.7131	2.5521	3.1094	5.0459	1.8590	7.2994	6.9167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.457	C1	C2	H7	118.883
C1	C3	C5	124.680	C1	C3	H9	116.276
C2	C1	C3	124.457	C2	C1	H8	118.883
C2	C4	C6	124.680	C2	C4	H10	116.276
C3	C1	H8	116.659	C3	C5	H11	121.872
C3	C5	H14	121.667	C4	C2	H7	116.659
C4	C6	H12	121.872	C4	C6	H13	121.667
C5	C3	H9	119.044	C6	C4	H10	119.044
H11	C5	H14	116.461	H12	C6	H13	116.461

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

using model chemistry: BLYP/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	-0.090
2	C	-0.090
3	C	-0.037
4	C	-0.037
5	C	-0.281
6	C	-0.281
7	H	0.094
8	H	0.094
9	H	0.096
10	H	0.096
11	H	0.110
12	H	0.110
13	H	0.109
14	H	0.109

<r²>	261.888
(<r²>)^1/2	16.183

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

using model chemistry: BLYP/6-31G

States and conformations

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