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	hartrees
Energy at 0K	-233.423262
Energy at 298.15K	-233.430374
Nuclear repulsion energy	193.447594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3129	0.00
2	A_g	3155	3042	0.00
3	A_g	3147	3034	0.00
4	A_g	3139	3027	0.00
5	A_g	1695	1634	0.00
6	A_g	1637	1579	0.00
7	A_g	1438	1387	0.00
8	A_g	1332	1284	0.00
9	A_g	1314	1267	0.00
10	A_g	1222	1178	0.00
11	A_g	949	915	0.00
12	A_g	444	428	0.00
13	A_g	351	339	0.00
14	A_u	1050	1013	73.17
15	A_u	962	927	12.02
16	A_u	922	889	87.58
17	A_u	704	679	15.65
18	A_u	252	243	1.59
19	A_u	101	98	0.65
20	B_g	1018	981	0.00
21	B_g	927	894	0.00
22	B_g	896	864	0.00
23	B_g	613	591	0.00
24	B_g	224	216	0.00
25	B_u	3245	3129	26.01
26	B_u	3155	3042	11.23
27	B_u	3153	3040	55.50
28	B_u	3139	3026	0.28
29	B_u	1688	1627	37.20
30	B_u	1472	1419	2.86
31	B_u	1326	1279	3.78
32	B_u	1286	1240	2.49
33	B_u	1161	1119	6.02
34	B_u	981	946	3.24
35	B_u	542	523	6.37
36	B_u	148	143	2.00

Atom	x (Å)	y (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.199	1.494
C4	-1.199	-1.494
C5	1.204	2.840
C6	-1.204	-2.840
H7	0.954	-1.206
H8	-0.954	1.206
H9	2.150	0.961
H10	-2.150	-0.961
H11	2.131	3.404
H12	-2.131	-3.404
H13	-0.279	-3.411
H14	0.279	3.411

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3541	1.4510	2.4801	2.4758	3.7176	2.1106	1.0907	2.1690	2.7032	3.4612	4.6043	4.0979	2.7485
C2	1.3541		2.4801	1.4510	3.7176	2.4758	1.0907	2.1106	2.7032	2.1690	4.6043	3.4612	2.7485	4.0979
C3	1.4510	2.4801		3.8314	1.3461	4.9559	2.7106	2.1724	1.0904	4.1528	2.1256	5.9232	5.1232	2.1266
C4	2.4801	1.4510	3.8314		4.9559	1.3461	2.1724	2.7106	4.1528	1.0904	5.9232	2.1256	2.1266	5.1232
C5	2.4758	3.7176	1.3461	4.9559		6.1698	4.0534	2.7075	2.1037	5.0698	1.0850	7.0795	6.4250	1.0874
C6	3.7176	2.4758	4.9559	1.3461	6.1698		2.7075	4.0534	5.0698	2.1037	7.0795	1.0850	1.0874	6.4250
H7	2.1106	1.0907	2.7106	2.1724	4.0534	2.7075		3.0749	2.4749	3.1141	4.7578	3.7886	2.5271	4.6660
H8	1.0907	2.1106	2.1724	2.7106	2.7075	4.0534	3.0749		3.1141	2.4749	3.7886	4.7578	4.6660	2.5271
H9	2.1690	2.7032	1.0904	4.1528	2.1037	5.0698	2.4749	3.1141		4.7107	2.4434	6.1145	5.0020	3.0831
H10	2.7032	2.1690	4.1528	1.0904	5.0698	2.1037	3.1141	2.4749	4.7107		6.1145	2.4434	3.0831	5.0020
H11	3.4612	4.6043	2.1256	5.9232	1.0850	7.0795	4.7578	3.7886	2.4434	6.1145		8.0328	7.2293	1.8520
H12	4.6043	3.4612	5.9232	2.1256	7.0795	1.0850	3.7886	4.7578	6.1145	2.4434	8.0328		1.8520	7.2293
H13	4.0979	2.7485	5.1232	2.1266	6.4250	1.0874	2.5271	4.6660	5.0020	3.0831	7.2293	1.8520		6.8454
H14	2.7485	4.0979	2.1266	5.1232	1.0874	6.4250	4.6660	2.5271	3.0831	5.0020	1.8520	7.2293	6.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.264	C1	C2	H7	118.987
C1	C3	C5	124.490	C1	C3	H9	116.474
C2	C1	C3	124.264	C2	C1	H8	118.987
C2	C4	C6	124.490	C2	C4	H10	116.474
C3	C1	H8	116.749	C3	C5	H11	121.561
C3	C5	H14	121.466	C4	C2	H7	116.749
C4	C6	H12	121.561	C4	C6	H13	121.466
C5	C3	H9	119.036	C6	C4	H10	119.036
H11	C5	H14	116.973	H12	C6	H13	116.973

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.147	-0.141
2	C	-0.147	-0.207
3	C	0.032	-0.040
4	C	0.032	0.002
5	C	-0.395	-0.436
6	C	-0.395	-0.450
7	H	0.118	0.171
8	H	0.118	0.158
9	H	0.122	0.125
10	H	0.122	0.114
11	H	0.138	0.172
12	H	0.138	0.174
13	H	0.133	0.181
14	H	0.133	0.179

	x	y	z
x	10.868	5.164	0.000
y	5.164	24.017	0.000
z	0.000	0.000	6.828

<r²>	258.565
(<r²>)^1/2	16.080

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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