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	hartrees
Energy at 0K	-233.273419
Energy at 298.15K	-233.280392
HF Energy	-233.273419
Nuclear repulsion energy	192.332728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3137	0.00
2	A_g	3082	3057	0.00
3	A_g	3062	3037	0.00
4	A_g	3055	3030	0.00
5	A_g	1635	1622	0.00
6	A_g	1595	1582	0.00
7	A_g	1416	1404	0.00
8	A_g	1309	1298	0.00
9	A_g	1291	1280	0.00
10	A_g	1202	1192	0.00
11	A_g	931	923	0.00
12	A_g	435	431	0.00
13	A_g	344	341	0.00
14	A_u	1033	1025	43.88
15	A_u	938	930	1.56
16	A_u	872	865	68.80
17	A_u	687	682	6.46
18	A_u	251	249	0.99
19	A_u	101	100	0.25
20	B_g	997	989	0.00
21	B_g	879	871	0.00
22	B_g	863	856	0.00
23	B_g	601	596	0.00
24	B_g	231	229	0.00
25	B_u	3162	3137	37.52
26	B_u	3082	3057	17.16
27	B_u	3069	3044	70.70
28	B_u	3054	3029	0.60
29	B_u	1643	1630	14.86
30	B_u	1452	1440	1.28
31	B_u	1304	1293	3.24
32	B_u	1266	1256	2.79
33	B_u	1143	1134	4.97
34	B_u	964	956	2.58
35	B_u	531	526	5.97
36	B_u	145	144	1.66

Atom	x (Å)	y (Å)
C1	-0.002	0.682
C2	0.002	-0.682
C3	1.201	1.513
C4	-1.201	-1.513
C5	1.201	2.867
C6	-1.201	-2.867
H7	0.959	-1.218
H8	-0.959	1.218
H9	2.156	0.973
H10	-2.156	-0.973
H11	2.129	3.445
H12	-2.129	-3.445
H13	-0.270	-3.444
H14	0.270	3.444

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3631	1.4624	2.5011	2.4950	3.7462	2.1291	1.0978	2.1775	2.7162	3.4896	4.6426	4.1345	2.7760
C2	1.3631		2.5011	1.4624	3.7462	2.4950	1.0978	2.1291	2.7162	2.1775	4.6426	3.4896	2.7760	4.1345
C3	1.4624	2.5011		3.8639	1.3543	4.9961	2.7421	2.1806	1.0974	4.1774	2.1431	5.9728	5.1712	2.1436
C4	2.5011	1.4624	3.8639		4.9961	1.3543	2.1806	2.7421	4.1774	1.0974	5.9728	2.1431	2.1436	5.1712
C5	2.4950	3.7462	1.3543	4.9961		6.2178	4.0929	2.7181	2.1220	5.1008	1.0931	7.1371	6.4810	1.0949
C6	3.7462	2.4950	4.9961	1.3543	6.2178		2.7181	4.0929	5.1008	2.1220	7.1371	1.0931	1.0949	6.4810
H7	2.1291	1.0978	2.7421	2.1806	4.0929	2.7181		3.1013	2.4964	3.1253	4.8076	3.8076	2.5431	4.7131
H8	1.0978	2.1291	2.1806	2.7421	2.7181	4.0929	3.1013		3.1253	2.4964	3.8076	4.8076	4.7131	2.5431
H9	2.1775	2.7162	1.0974	4.1774	2.1220	5.1008	2.4964	3.1253		4.7308	2.4724	6.1546	5.0395	3.1089
H10	2.7162	2.1775	4.1774	1.0974	5.1008	2.1220	3.1253	2.4964	4.7308		6.1546	2.4724	3.1089	5.0395
H11	3.4896	4.6426	2.1431	5.9728	1.0931	7.1371	4.8076	3.8076	2.4724	6.1546		8.0996	7.2951	1.8589
H12	4.6426	3.4896	5.9728	2.1431	7.1371	1.0931	3.8076	4.8076	6.1546	2.4724	8.0996		1.8589	7.2951
H13	4.1345	2.7760	5.1712	2.1436	6.4810	1.0949	2.5431	4.7131	5.0395	3.1089	7.2951	1.8589		6.9096
H14	2.7760	4.1345	2.1436	5.1712	1.0949	6.4810	4.7131	2.5431	3.1089	5.0395	1.8589	7.2951	6.9096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.508	C1	C2	H7	119.416
C1	C3	C5	124.656	C1	C3	H9	115.834
C2	C1	C3	124.508	C2	C1	H8	119.416
C2	C4	C6	124.656	C2	C4	H10	115.834
C3	C1	H8	116.076	C3	C5	H11	121.884
C3	C5	H14	121.785	C4	C2	H7	116.076
C4	C6	H12	121.884	C4	C6	H13	121.785
C5	C3	H9	119.510	C6	C4	H10	119.510
H11	C5	H14	116.331	H12	C6	H13	116.331

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	-0.095
2	C	-0.095
3	C	-0.031
4	C	-0.031
5	C	-0.321
6	C	-0.321
7	H	0.098
8	H	0.098
9	H	0.101
10	H	0.101
11	H	0.126
12	H	0.126
13	H	0.123
14	H	0.123

	x	y	z
x	10.416	5.120	0.000
y	5.120	22.526	0.000
z	0.000	0.000	3.344

<r²>	260.574
(<r²>)^1/2	16.142

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)