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	hartrees
Energy at 0K	-233.156562
Energy at 298.15K	-233.163569
Nuclear repulsion energy	193.520946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3138	0.00
2	A_g	3070	3049	0.00
3	A_g	3060	3038	0.00
4	A_g	3049	3027	0.00
5	A_g	1630	1619	0.00
6	A_g	1584	1573	0.00
7	A_g	1388	1378	0.00
8	A_g	1283	1274	0.00
9	A_g	1271	1262	0.00
10	A_g	1190	1182	0.00
11	A_g	919	913	0.00
12	A_g	436	433	0.00
13	A_g	340	337	0.00
14	A_u	1020	1013	64.14
15	A_u	928	922	8.74
16	A_u	883	877	67.64
17	A_u	688	683	11.46
18	A_u	250	248	1.30
19	A_u	99	98	0.46
20	B_g	987	980	0.00
21	B_g	891	885	0.00
22	B_g	869	863	0.00
23	B_g	598	593	0.00
24	B_g	228	226	0.00
25	B_u	3160	3138	21.27
26	B_u	3070	3049	8.12
27	B_u	3064	3043	52.45
28	B_u	3050	3029	0.24
29	B_u	1633	1621	25.24
30	B_u	1419	1410	4.29
31	B_u	1282	1273	4.64
32	B_u	1238	1230	1.63
33	B_u	1138	1130	5.42
34	B_u	955	948	3.50
35	B_u	526	522	6.53
36	B_u	143	142	1.79

Atom	x (Å)	y (Å)
C1	-0.002	0.679
C2	0.002	-0.679
C3	1.186	1.497
C4	-1.186	-1.497
C5	1.186	2.844
C6	-1.186	-2.844
H7	0.964	-1.204
H8	-0.964	1.204
H9	2.144	0.964
H10	-2.144	-0.964
H11	2.113	3.417
H12	-2.113	-3.417
H13	-0.253	-3.411
H14	0.253	3.411

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3577	1.4426	2.4773	2.4698	3.7168	2.1158	1.0961	2.1645	2.6998	3.4596	4.6078	4.0974	2.7438
C2	1.3577		2.4773	1.4426	3.7168	2.4698	1.0961	2.1158	2.6998	2.1645	4.6078	3.4596	2.7438	4.0974
C3	1.4426	2.4773		3.8201	1.3472	4.9471	2.7096	2.1705	1.0954	4.1411	2.1318	5.9187	5.1144	2.1295
C4	2.4773	1.4426	3.8201		4.9471	1.3472	2.1705	2.7096	4.1411	1.0954	5.9187	2.1318	2.1295	5.1144
C5	2.4698	3.7168	1.3472	4.9471		6.1633	4.0538	2.7049	2.1094	5.0592	1.0895	7.0771	6.4184	1.0921
C6	3.7168	2.4698	4.9471	1.3472	6.1633		2.7049	4.0538	5.0592	2.1094	7.0771	1.0895	1.0921	6.4184
H7	2.1158	1.0961	2.7096	2.1705	4.0538	2.7049		3.0843	2.4682	3.1172	4.7609	3.7906	2.5206	4.6689
H8	1.0961	2.1158	2.1705	2.7096	2.7049	4.0538	3.0843		3.1172	2.4682	3.7906	4.7609	4.6689	2.5206
H9	2.1645	2.6998	1.0954	4.1411	2.1094	5.0592	2.4682	3.1172		4.7016	2.4523	6.1088	4.9888	3.0919
H10	2.6998	2.1645	4.1411	1.0954	5.0592	2.1094	3.1172	2.4682	4.7016		6.1088	2.4523	3.0919	4.9888
H11	3.4596	4.6078	2.1318	5.9187	1.0895	7.0771	4.7609	3.7906	2.4523	6.1088		8.0348	7.2258	1.8605
H12	4.6078	3.4596	5.9187	2.1318	7.0771	1.0895	3.7906	4.7609	6.1088	2.4523	8.0348		1.8605	7.2258
H13	4.0974	2.7438	5.1144	2.1295	6.4184	1.0921	2.5206	4.6689	4.9888	3.0919	7.2258	1.8605		6.8404
H14	2.7438	4.0974	2.1295	5.1144	1.0921	6.4184	4.6689	2.5206	3.0919	4.9888	1.8605	7.2258	6.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.392	C1	C2	H7	118.753
C1	C3	C5	124.543	C1	C3	H9	116.380
C2	C1	C3	124.392	C2	C1	H8	118.753
C2	C4	C6	124.543	C2	C4	H10	116.380
C3	C1	H8	116.855	C3	C5	H11	121.698
C3	C5	H14	121.263	C4	C2	H7	116.855
C4	C6	H12	121.698	C4	C6	H13	121.263
C5	C3	H9	119.076	C6	C4	H10	119.076
H11	C5	H14	117.039	H12	C6	H13	117.039

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

using model chemistry: PBEPBE/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	-0.070
2	C	-0.070
3	C	-0.057
4	C	-0.057
5	C	-0.253
6	C	-0.253
7	H	0.080
8	H	0.080
9	H	0.093
10	H	0.093
11	H	0.108
12	H	0.108
13	H	0.098
14	H	0.098

	x	y	z
x	11.489	5.357	0.000
y	5.357	23.868	0.000
z	0.000	0.000	5.674

<r²>	257.702
(<r²>)^1/2	16.053

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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