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	hartrees
Energy at 0K	-233.300275
Energy at 298.15K	-233.307245
Nuclear repulsion energy	192.112989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3146	0.00
2	A_g	3075	3059	0.00
3	A_g	3061	3045	0.00
4	A_g	3054	3038	0.00
5	A_g	1617	1609	0.00
6	A_g	1575	1566	0.00
7	A_g	1398	1391	0.00
8	A_g	1295	1288	0.00
9	A_g	1275	1269	0.00
10	A_g	1190	1184	0.00
11	A_g	924	920	0.00
12	A_g	433	431	0.00
13	A_g	343	342	0.00
14	A_u	1017	1011	70.25
15	A_u	922	918	5.24
16	A_u	874	869	84.53
17	A_u	679	675	14.01
18	A_u	246	245	1.35
19	A_u	102	102	0.69
20	B_g	982	977	0.00
21	B_g	880	876	0.00
22	B_g	860	855	0.00
23	B_g	593	590	0.00
24	B_g	229	228	0.00
25	B_u	3163	3146	31.52
26	B_u	3075	3059	14.65
27	B_u	3069	3053	65.48
28	B_u	3053	3037	0.78
29	B_u	1621	1612	35.43
30	B_u	1434	1426	1.87
31	B_u	1289	1282	4.34
32	B_u	1254	1247	2.56
33	B_u	1132	1126	5.02
34	B_u	957	952	3.06
35	B_u	530	527	6.80
36	B_u	145	144	1.70

Atom	x (Å)	y (Å)
C1	0.000	0.684
C2	0.000	-0.684
C3	1.200	1.506
C4	-1.200	-1.506
C5	1.206	2.865
C6	-1.206	-2.865
H7	0.962	-1.213
H8	-0.962	1.213
H9	2.159	0.972
H10	-2.159	-0.972
H11	2.139	3.433
H12	-2.139	-3.433
H13	-0.275	-3.441
H14	0.275	3.441

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3683	1.4544	2.4975	2.4924	3.7488	2.1275	1.0979	2.1778	2.7210	3.4827	4.6394	4.1343	2.7705
C2	1.3683		2.4975	1.4544	3.7488	2.4924	1.0979	2.1275	2.7210	2.1778	4.6394	3.4827	2.7705	4.1343
C3	1.4544	2.4975		3.8514	1.3591	4.9899	2.7302	2.1814	1.0977	4.1740	2.1432	5.9616	5.1625	2.1442
C4	2.4975	1.4544	3.8514		4.9899	1.3591	2.1814	2.7302	4.1740	1.0977	5.9616	2.1432	2.1442	5.1625
C5	2.4924	3.7488	1.3591	4.9899		6.2176	4.0861	2.7254	2.1195	5.1037	1.0919	7.1312	6.4780	1.0943
C6	3.7488	2.4924	4.9899	1.3591	6.2176		2.7254	4.0861	5.1037	2.1195	7.1312	1.0919	1.0943	6.4780
H7	2.1275	1.0979	2.7302	2.1814	4.0861	2.7254		3.0969	2.4919	3.1299	4.7930	3.8131	2.5480	4.7048
H8	1.0979	2.1275	2.1814	2.7302	2.7254	4.0861	3.0969		3.1299	2.4919	3.8131	4.7930	4.7048	2.5480
H9	2.1778	2.7210	1.0977	4.1740	2.1195	5.1037	2.4919	3.1299		4.7351	2.4608	6.1541	5.0399	3.1052
H10	2.7210	2.1778	4.1740	1.0977	5.1037	2.1195	3.1299	2.4919	4.7351		6.1541	2.4608	3.1052	5.0399
H11	3.4827	4.6394	2.1432	5.9616	1.0919	7.1312	4.7930	3.8131	2.4608	6.1541		8.0892	7.2854	1.8635
H12	4.6394	3.4827	5.9616	2.1432	7.1312	1.0919	3.8131	4.7930	6.1541	2.4608	8.0892		1.8635	7.2854
H13	4.1343	2.7705	5.1625	2.1442	6.4780	1.0943	2.5480	4.7048	5.0399	3.1052	7.2854	1.8635		6.9040
H14	2.7705	4.1343	2.1442	5.1625	1.0943	6.4780	4.7048	2.5480	3.1052	5.0399	1.8635	7.2854	6.9040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.427	C1	C2	H7	118.820
C1	C3	C5	124.683	C1	C3	H9	116.459
C2	C1	C3	124.427	C2	C1	H8	118.820
C2	C4	C6	124.683	C2	C4	H10	116.459
C3	C1	H8	116.754	C3	C5	H11	121.572
C3	C5	H14	121.477	C4	C2	H7	116.754
C4	C6	H12	121.572	C4	C6	H13	121.477
C5	C3	H9	118.858	C6	C4	H10	118.858
H11	C5	H14	116.951	H12	C6	H13	116.951

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

using model chemistry: BLYP/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
1	C	-0.149
2	C	-0.149
3	C	0.120
4	C	0.120
5	C	-0.440
6	C	-0.440
7	H	0.104
8	H	0.104
9	H	0.108
10	H	0.108
11	H	0.130
12	H	0.130
13	H	0.127
14	H	0.127

<r²>	262.218
(<r²>)^1/2	16.193

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

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

States and conformations

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