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	hartrees
Energy at 0K	-233.492533
Energy at 298.15K	-233.499719
HF Energy	-233.492533
Nuclear repulsion energy	194.437439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3117	0.00
2	A_g	3137	3035	0.00
3	A_g	3130	3028	0.00
4	A_g	3120	3019	0.00
5	A_g	1686	1631	0.00
6	A_g	1633	1580	0.00
7	A_g	1439	1393	0.00
8	A_g	1334	1291	0.00
9	A_g	1317	1274	0.00
10	A_g	1220	1180	0.00
11	A_g	949	919	0.00
12	A_g	446	432	0.00
13	A_g	353	342	0.00
14	A_u	1057	1023	65.62
15	A_u	972	941	17.06
16	A_u	934	903	68.46
17	A_u	712	688	13.93
18	A_u	257	249	1.40
19	A_u	100	97	0.51
20	B_g	1025	992	0.00
21	B_g	941	911	0.00
22	B_g	911	882	0.00
23	B_g	621	600	0.00
24	B_g	227	220	0.00
25	B_u	3222	3117	20.00
26	B_u	3137	3035	11.06
27	B_u	3135	3033	42.08
28	B_u	3121	3020	0.06
29	B_u	1681	1627	36.54
30	B_u	1471	1424	3.09
31	B_u	1327	1284	3.77
32	B_u	1288	1246	2.08
33	B_u	1159	1121	5.78
34	B_u	982	950	2.35
35	B_u	546	528	6.79
36	B_u	149	144	2.13

Atom	x (Å)	y (Å)
C1	-0.002	0.672
C2	0.002	-0.672
C3	1.195	1.491
C4	-1.195	-1.491
C5	1.195	2.827
C6	-1.195	-2.827
H7	0.950	-1.202
H8	-0.950	1.202
H9	2.140	0.957
H10	-2.140	-0.957
H11	2.115	3.395
H12	-2.115	-3.395
H13	-0.273	-3.395
H14	0.273	3.395

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3432	1.4510	2.4702	2.4656	3.6964	2.1017	1.0861	2.1610	2.6876	3.4493	4.5825	4.0757	2.7373
C2	1.3432		2.4702	1.4510	3.6964	2.4656	1.0861	2.1017	2.6876	2.1610	4.5825	3.4493	2.7373	4.0757
C3	1.4510	2.4702		3.8223	1.3356	4.9357	2.7046	2.1644	1.0855	4.1374	2.1140	5.9018	5.1022	2.1154
C4	2.4702	1.4510	3.8223		4.9357	1.3356	2.1644	2.7046	4.1374	1.0855	5.9018	2.1140	2.1154	5.1022
C5	2.4656	3.6964	1.3356	4.9357		6.1385	4.0366	2.6909	2.0951	5.0440	1.0811	7.0475	6.3929	1.0832
C6	3.6964	2.4656	4.9357	1.3356	6.1385		2.6909	4.0366	5.0440	2.0951	7.0475	1.0811	1.0832	6.3929
H7	2.1017	1.0861	2.7046	2.1644	4.0366	2.6909		3.0642	2.4654	3.0996	4.7421	3.7685	2.5108	4.6468
H8	1.0861	2.1017	2.1644	2.7046	2.6909	4.0366	3.0642		3.0996	2.4654	3.7685	4.7421	4.6468	2.5108
H9	2.1610	2.6876	1.0855	4.1374	2.0951	5.0440	2.4654	3.0996		4.6885	2.4377	6.0864	4.9763	3.0709
H10	2.6876	2.1610	4.1374	1.0855	5.0440	2.0951	3.0996	2.4654	4.6885		6.0864	2.4377	3.0709	4.9763
H11	3.4493	4.5825	2.1140	5.9018	1.0811	7.0475	4.7421	3.7685	2.4377	6.0864		7.9994	7.1974	1.8424
H12	4.5825	3.4493	5.9018	2.1140	7.0475	1.0811	3.7685	4.7421	6.0864	2.4377	7.9994		1.8424	7.1974
H13	4.0757	2.7373	5.1022	2.1154	6.3929	1.0832	2.5108	4.6468	4.9763	3.0709	7.1974	1.8424		6.8121
H14	2.7373	4.0757	2.1154	5.1022	1.0832	6.3929	4.6468	2.5108	3.0709	4.9763	1.8424	7.1974	6.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.218	C1	C2	H7	119.419
C1	C3	C5	124.399	C1	C3	H9	116.113
C2	C1	C3	124.218	C2	C1	H8	119.419
C2	C4	C6	124.399	C2	C4	H10	116.113
C3	C1	H8	116.363	C3	C5	H11	121.669
C3	C5	H14	121.634	C4	C2	H7	116.363
C4	C6	H12	121.669	C4	C6	H13	121.634
C5	C3	H9	119.488	C6	C4	H10	119.488
H11	C5	H14	116.697	H12	C6	H13	116.697

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

using model chemistry: B3LYPultrafine/aug-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
1	C	0.113
2	C	0.113
3	C	0.031
4	C	0.031
5	C	-0.989
6	C	-0.989
7	H	0.099
8	H	0.099
9	H	0.237
10	H	0.237
11	H	0.323
12	H	0.323
13	H	0.186
14	H	0.186

	x	y	z
x	11.615	5.099	0.000
y	5.099	23.799	0.000
z	0.000	0.000	7.601

<r²>	256.097
(<r²>)^1/2	16.003

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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