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	hartrees
Energy at 0K	-233.365716
Energy at 298.15K	-233.372890
Nuclear repulsion energy	192.283096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3141	0.00
2	A_g	3166	3043	0.00
3	A_g	3157	3034	0.00
4	A_g	3151	3029	0.00
5	A_g	1695	1629	0.00
6	A_g	1630	1567	0.00
7	A_g	1452	1396	0.00
8	A_g	1341	1288	0.00
9	A_g	1315	1264	0.00
10	A_g	1236	1188	0.00
11	A_g	957	920	0.00
12	A_g	446	428	0.00
13	A_g	354	340	0.00
14	A_u	1061	1020	91.15
15	A_u	996	957	135.40
16	A_u	964	926	56.35
17	A_u	715	687	16.27
18	A_u	253	243	2.51
19	A_u	107	103	0.50
20	B_g	1034	994	0.00
21	B_g	979	941	0.00
22	B_g	925	889	0.00
23	B_g	621	597	0.00
24	B_g	232	223	0.00
25	B_u	3268	3141	53.75
26	B_u	3171	3048	60.02
27	B_u	3162	3039	20.75
28	B_u	3150	3028	5.41
29	B_u	1685	1619	36.35
30	B_u	1487	1429	9.24
31	B_u	1332	1280	3.78
32	B_u	1297	1247	0.93
33	B_u	1171	1125	11.88
34	B_u	989	951	8.23
35	B_u	548	527	5.13
36	B_u	149	143	1.70

Atom	x (Å)	y (Å)
C1	0.000	0.683
C2	0.000	-0.683
C3	1.210	1.498
C4	-1.210	-1.498
C5	1.223	2.856
C6	-1.223	-2.856
H7	0.954	-1.215
H8	-0.954	1.215
H9	2.159	0.959
H10	-2.159	-0.959
H11	2.154	3.418
H12	-2.154	-3.418
H13	-0.301	-3.435
H14	0.301	3.435

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3652	1.4592	2.4940	2.4941	3.7442	2.1234	1.0920	2.1770	2.7123	3.4813	4.6315	4.1287	2.7689
C2	1.3652		2.4940	1.4592	3.7442	2.4941	1.0920	2.1234	2.7123	2.1770	4.6315	3.4813	2.7689	4.1287
C3	1.4592	2.4940		3.8516	1.3581	4.9880	2.7247	2.1823	1.0919	4.1700	2.1390	5.9565	5.1595	2.1396
C4	2.4940	1.4592	3.8516		4.9880	1.3581	2.1823	2.7247	4.1700	1.0919	5.9565	2.1390	2.1396	5.1595
C5	2.4941	3.7442	1.3581	4.9880		6.2141	4.0796	2.7265	2.1158	5.0985	1.0868	7.1249	6.4733	1.0887
C6	3.7442	2.4941	4.9880	1.3581	6.2141		2.7265	4.0796	5.0985	2.1158	7.1249	1.0868	1.0887	6.4733
H7	2.1234	1.0920	2.7247	2.1823	4.0796	2.7265		3.0885	2.4853	3.1236	4.7851	3.8092	2.5506	4.6952
H8	1.0920	2.1234	2.1823	2.7247	2.7265	4.0796	3.0885		3.1236	2.4853	3.8092	4.7851	4.6952	2.5506
H9	2.1770	2.7123	1.0919	4.1700	2.1158	5.0985	2.4853	3.1236		4.7253	2.4590	6.1446	5.0359	3.0960
H10	2.7123	2.1770	4.1700	1.0919	5.0985	2.1158	3.1236	2.4853	4.7253		6.1446	2.4590	3.0960	5.0359
H11	3.4813	4.6315	2.1390	5.9565	1.0868	7.1249	4.7851	3.8092	2.4590	6.1446		8.0794	7.2792	1.8526
H12	4.6315	3.4813	5.9565	2.1390	7.1249	1.0868	3.8092	4.7851	6.1446	2.4590	8.0794		1.8526	7.2792
H13	4.1287	2.7689	5.1595	2.1396	6.4733	1.0887	2.5506	4.6952	5.0359	3.0960	7.2792	1.8526		6.8965
H14	2.7689	4.1287	2.1396	5.1595	1.0887	6.4733	4.6952	2.5506	3.0960	5.0359	1.8526	7.2792	6.8965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.975	C1	C2	H7	119.152
C1	C3	C5	124.532	C1	C3	H9	116.417
C2	C1	C3	123.975	C2	C1	H8	119.152
C2	C4	C6	124.532	C2	C4	H10	116.417
C3	C1	H8	116.873	C3	C5	H11	121.666
C3	C5	H14	121.571	C4	C2	H7	116.873
C4	C6	H12	121.666	C4	C6	H13	121.571
C5	C3	H9	119.052	C6	C4	H10	119.052
H11	C5	H14	116.763	H12	C6	H13	116.763

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

using model chemistry: B3LYP/LANL2DZ

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	-0.201
2	C	-0.201
3	C	-0.072
4	C	-0.072
5	C	-0.569
6	C	-0.569
7	H	0.216
8	H	0.216
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209

	x	y	z
x	9.315	4.960	0.000
y	4.960	22.386	0.000
z	0.000	0.000	3.831

<r²>	260.930
(<r²>)^1/2	16.153

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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