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	hartrees
Energy at 0K	-233.365948
Energy at 298.15K	-233.373125
Nuclear repulsion energy	192.263362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3142	0.00
2	A_g	3166	3044	0.00
3	A_g	3157	3035	0.00
4	A_g	3152	3030	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	1340	1288	0.00
9	A_g	1315	1264	0.00
10	A_g	1236	1188	0.00
11	A_g	956	919	0.00
12	A_g	446	428	0.00
13	A_g	354	340	0.00
14	A_u	1062	1021	91.47
15	A_u	996	957	132.80
16	A_u	964	926	57.40
17	A_u	715	688	16.17
18	A_u	253	243	2.50
19	A_u	107	103	0.48
20	B_g	1035	994	0.00
21	B_g	979	941	0.00
22	B_g	925	890	0.00
23	B_g	621	597	0.00
24	B_g	232	223	0.00
25	B_u	3268	3142	54.36
26	B_u	3171	3048	59.72
27	B_u	3162	3040	21.84
28	B_u	3150	3028	5.36
29	B_u	1685	1619	36.36
30	B_u	1486	1429	9.18
31	B_u	1331	1280	3.78
32	B_u	1297	1247	0.93
33	B_u	1170	1125	11.85
34	B_u	989	951	8.24
35	B_u	548	527	5.15
36	B_u	149	143	1.71

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		1.3654	1.4594	2.4943	2.4944	3.7447	2.1235	1.0920	2.1771	2.7125	3.4816	4.6320	4.1292	2.7692
C2	1.3654		2.4943	1.4594	3.7447	2.4944	1.0920	2.1235	2.7125	2.1771	4.6320	3.4816	2.7692	4.1292
C3	1.4594	2.4943		3.8521	1.3582	4.9887	2.7250	2.1825	1.0919	4.1704	2.1391	5.9572	5.1602	2.1397
C4	2.4943	1.4594	3.8521		4.9887	1.3582	2.1825	2.7250	4.1704	1.0919	5.9572	2.1391	2.1397	5.1602
C5	2.4944	3.7447	1.3582	4.9887		6.2150	4.0800	2.7269	2.1159	5.0991	1.0868	7.1258	6.4741	1.0888
C6	3.7447	2.4944	4.9887	1.3582	6.2150		2.7269	4.0800	5.0991	2.1159	7.1258	1.0868	1.0888	6.4741
H7	2.1235	1.0920	2.7250	2.1825	4.0800	2.7269		3.0885	2.4854	3.1237	4.7855	3.8096	2.5511	4.6956
H8	1.0920	2.1235	2.1825	2.7250	2.7269	4.0800	3.0885		3.1237	2.4854	3.8096	4.7855	4.6956	2.5511
H9	2.1771	2.7125	1.0919	4.1704	2.1159	5.0991	2.4854	3.1237		4.7255	2.4592	6.1451	5.0365	3.0962
H10	2.7125	2.1771	4.1704	1.0919	5.0991	2.1159	3.1237	2.4854	4.7255		6.1451	2.4592	3.0962	5.0365
H11	3.4816	4.6320	2.1391	5.9572	1.0868	7.1258	4.7855	3.8096	2.4592	6.1451		8.0802	7.2801	1.8527
H12	4.6320	3.4816	5.9572	2.1391	7.1258	1.0868	3.8096	4.7855	6.1451	2.4592	8.0802		1.8527	7.2801
H13	4.1292	2.7692	5.1602	2.1397	6.4741	1.0888	2.5511	4.6956	5.0365	3.0962	7.2801	1.8527		6.8974
H14	2.7692	4.1292	2.1397	5.1602	1.0888	6.4741	4.6956	2.5511	3.0962	5.0365	1.8527	7.2801	6.8974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.979	C1	C2	H7	119.146
C1	C3	C5	124.539	C1	C3	H9	116.409
C2	C1	C3	123.979	C2	C1	H8	119.146
C2	C4	C6	124.539	C2	C4	H10	116.409
C3	C1	H8	116.875	C3	C5	H11	121.668
C3	C5	H14	121.566	C4	C2	H7	116.875
C4	C6	H12	121.668	C4	C6	H13	121.566
C5	C3	H9	119.052	C6	C4	H10	119.052
H11	C5	H14	116.766	H12	C6	H13	116.766

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

using model chemistry: B3LYP/SDD

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	-0.203
2	C	-0.203
3	C	-0.073
4	C	-0.073
5	C	-0.565
6	C	-0.565
7	H	0.216
8	H	0.216
9	H	0.209
10	H	0.209
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.208

	x	y	z
x	9.322	4.966	0.000
y	4.966	22.412	0.000
z	0.000	0.000	3.886

<r²>	261.001
(<r²>)^1/2	16.156

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

using model chemistry: B3LYP/SDD

States and conformations

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