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	hartrees
Energy at 0K	-231.836487
Energy at 298.15K	-231.843955
Nuclear repulsion energy	195.170482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3379	3059	0.00
2	A_g	3306	2994	0.00
3	A_g	3297	2986	0.00
4	A_g	3290	2979	0.00
5	A_g	1886	1708	0.00
6	A_g	1792	1622	0.00
7	A_g	1552	1405	0.00
8	A_g	1438	1302	0.00
9	A_g	1419	1285	0.00
10	A_g	1298	1175	0.00
11	A_g	1007	912	0.00
12	A_g	469	424	0.00
13	A_g	374	339	0.00
14	A_u	1159	1050	49.71
15	A_u	1091	988	18.87
16	A_u	1060	960	68.62
17	A_u	781	707	9.47
18	A_u	270	245	1.63
19	A_u	100	90	0.15
20	B_g	1135	1028	0.00
21	B_g	1064	963	0.00
22	B_g	1004	909	0.00
23	B_g	671	608	0.00
24	B_g	217	196	0.00
25	B_u	3379	3060	36.08
26	B_u	3308	2996	40.75
27	B_u	3299	2987	19.85
28	B_u	3288	2977	5.86
29	B_u	1850	1675	24.56
30	B_u	1582	1432	3.04
31	B_u	1432	1297	5.05
32	B_u	1379	1249	5.25
33	B_u	1214	1099	6.30
34	B_u	1035	937	1.38
35	B_u	576	522	5.78
36	B_u	158	143	2.97

Atom	x (Å)	y (Å)
C1	0.000	0.663
C2	0.000	-0.663
C3	1.211	1.482
C4	-1.211	-1.482
C5	1.215	2.802
C6	-1.215	-2.802
H7	0.939	-1.193
H8	-0.939	1.193
H9	2.148	0.948
H10	-2.148	-0.948
H11	2.132	3.363
H12	-2.132	-3.363
H13	-0.301	-3.371
H14	0.301	3.371

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3257	1.4618	2.4629	2.4603	3.6718	2.0805	1.0789	2.1668	2.6849	3.4404	4.5555	4.0447	2.7245
C2	1.3257		2.4629	1.4618	3.6718	2.4603	1.0789	2.0805	2.6849	2.1668	4.5555	3.4404	2.7245	4.0447
C3	1.4618	2.4629		3.8274	1.3202	4.9232	2.6892	2.1695	1.0785	4.1456	2.0945	5.8862	5.0825	2.0965
C4	2.4629	1.4618	3.8274		4.9232	1.3202	2.1695	2.6892	4.1456	1.0785	5.8862	2.0945	2.0965	5.0825
C5	2.4603	3.6718	1.3202	4.9232		6.1085	4.0051	2.6888	2.0754	5.0373	1.0749	7.0151	6.3562	1.0768
C6	3.6718	2.4603	4.9232	1.3202	6.1085		2.6888	4.0051	5.0373	2.0754	7.0151	1.0749	1.0768	6.3562
H7	2.0805	1.0789	2.6892	2.1695	4.0051	2.6888		3.0377	2.4591	3.0971	4.7099	3.7604	2.5056	4.6086
H8	1.0789	2.0805	2.1695	2.6892	2.6888	4.0051	3.0377		3.0971	2.4591	3.7604	4.7099	4.6086	2.5056
H9	2.1668	2.6849	1.0785	4.1456	2.0754	5.0373	2.4591	3.0971		4.6958	2.4148	6.0749	4.9647	3.0464
H10	2.6849	2.1668	4.1456	1.0785	5.0373	2.0754	3.0971	2.4591	4.6958		6.0749	2.4148	3.0464	4.9647
H11	3.4404	4.5555	2.0945	5.8862	1.0749	7.0151	4.7099	3.7604	2.4148	6.0749		7.9637	7.1596	1.8315
H12	4.5555	3.4404	5.8862	2.0945	7.0151	1.0749	3.7604	4.7099	6.0749	2.4148	7.9637		1.8315	7.1596
H13	4.0447	2.7245	5.0825	2.0965	6.3562	1.0768	2.5056	4.6086	4.9647	3.0464	7.1596	1.8315		6.7681
H14	2.7245	4.0447	2.0965	5.0825	1.0768	6.3562	4.6086	2.5056	3.0464	4.9647	1.8315	7.1596	6.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.079	C1	C2	H7	119.461
C1	C3	C5	124.268	C1	C3	H9	116.256
C2	C1	C3	124.079	C2	C1	H8	119.461
C2	C4	C6	124.268	C2	C4	H10	116.256
C3	C1	H8	116.460	C3	C5	H11	121.635
C3	C5	H14	121.681	C4	C2	H7	116.460
C4	C6	H12	121.635	C4	C6	H13	121.681
C5	C3	H9	119.477	C6	C4	H10	119.477
H11	C5	H14	116.684	H12	C6	H13	116.684

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

using model chemistry: HF/6-31G(2df,p)

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	-0.134
2	C	-0.134
3	C	-0.055
4	C	-0.055
5	C	-0.381
6	C	-0.381
7	H	0.136
8	H	0.136
9	H	0.139
10	H	0.139
11	H	0.151
12	H	0.151
13	H	0.144
14	H	0.144

	x	y	z
x	9.033	3.556	0.000
y	3.556	20.458	0.000
z	0.000	0.000	4.280

<r²>	253.983
(<r²>)^1/2	15.937

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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