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	hartrees
Energy at 0K	-231.795811
Energy at 298.15K	-231.802878
Nuclear repulsion energy	192.667450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3147	0.00
2	A_g	3087	3059	0.00
3	A_g	3078	3050	0.00
4	A_g	3065	3037	0.00
5	A_g	1628	1613	0.00
6	A_g	1597	1583	0.00
7	A_g	1438	1425	0.00
8	A_g	1331	1319	0.00
9	A_g	1304	1292	0.00
10	A_g	1210	1199	0.00
11	A_g	945	937	0.00
12	A_g	446	442	0.00
13	A_g	351	348	0.00
14	A_u	1030	1020	85.86
15	A_u	936	928	18.07
16	A_u	898	890	94.23
17	A_u	692	685	14.28
18	A_u	250	248	2.07
19	A_u	99	98	0.65
20	B_g	997	988	0.00
21	B_g	905	897	0.00
22	B_g	871	863	0.00
23	B_g	598	593	0.00
24	B_g	225	223	0.00
25	B_u	3176	3147	23.83
26	B_u	3087	3059	7.62
27	B_u	3085	3057	42.40
28	B_u	3068	3040	0.33
29	B_u	1637	1623	13.65
30	B_u	1469	1456	4.70
31	B_u	1323	1311	3.66
32	B_u	1289	1277	0.57
33	B_u	1148	1138	9.31
34	B_u	978	969	4.46
35	B_u	548	543	4.77
36	B_u	147	145	1.30

Atom	x (Å)	y (Å)
C1	-0.001	0.682
C2	0.001	-0.682
C3	1.201	1.497
C4	-1.201	-1.497
C5	1.201	2.850
C6	-1.201	-2.850
H7	0.962	-1.215
H8	-0.962	1.215
H9	2.156	0.956
H10	-2.156	-0.956
H11	2.130	3.427
H12	-2.130	-3.427
H13	-0.265	-3.420
H14	0.265	3.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3634	1.4530	2.4874	2.4798	3.7303	2.1278	1.0988	2.1751	2.7063	3.4753	4.6271	4.1101	2.7512
C2	1.3634		2.4874	1.4530	3.7303	2.4798	1.0988	2.1278	2.7063	2.1751	4.6271	3.4753	2.7512	4.1101
C3	1.4530	2.4874		3.8390	1.3531	4.9672	2.7232	2.1814	1.0983	4.1580	2.1414	5.9449	5.1312	2.1383
C4	2.4874	1.4530	3.8390		4.9672	1.3531	2.1814	2.7232	4.1580	1.0983	5.9449	2.1414	2.1383	5.1312
C5	2.4798	3.7303	1.3531	4.9672		6.1863	4.0729	2.7115	2.1221	5.0752	1.0930	7.1063	6.4396	1.0955
C6	3.7303	2.4798	4.9672	1.3531	6.1863		2.7115	4.0729	5.0752	2.1221	7.1063	1.0930	1.0955	6.4396
H7	2.1278	1.0988	2.7232	2.1814	4.0729	2.7115		3.1001	2.4778	3.1292	4.7869	3.8013	2.5232	4.6874
H8	1.0988	2.1278	2.1814	2.7232	2.7115	4.0729	3.1001		3.1292	2.4778	3.8013	4.7869	4.6874	2.5232
H9	2.1751	2.7063	1.0983	4.1580	2.1221	5.0752	2.4778	3.1292		4.7172	2.4715	6.1299	5.0009	3.1064
H10	2.7063	2.1751	4.1580	1.0983	5.0752	2.1221	3.1292	2.4778	4.7172		6.1299	2.4715	3.1064	5.0009
H11	3.4753	4.6271	2.1414	5.9449	1.0930	7.1063	4.7869	3.8013	2.4715	6.1299		8.0695	7.2536	1.8644
H12	4.6271	3.4753	5.9449	2.1414	7.1063	1.0930	3.8013	4.7869	6.1299	2.4715	8.0695		1.8644	7.2536
H13	4.1101	2.7512	5.1312	2.1383	6.4396	1.0955	2.5232	4.6874	5.0009	3.1064	7.2536	1.8644		6.8604
H14	2.7512	4.1101	2.1383	5.1312	1.0955	6.4396	4.6874	2.5232	3.1064	5.0009	1.8644	7.2536	6.8604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.024	C1	C2	H7	119.179
C1	C3	C5	124.147	C1	C3	H9	116.293
C2	C1	C3	124.024	C2	C1	H8	119.179
C2	C4	C6	124.147	C2	C4	H10	116.293
C3	C1	H8	116.798	C3	C5	H11	121.830
C3	C5	H14	121.323	C4	C2	H7	116.798
C4	C6	H12	121.830	C4	C6	H13	121.323
C5	C3	H9	119.559	C6	C4	H10	119.559
H11	C5	H14	116.847	H12	C6	H13	116.847

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

using model chemistry: PBEPBE/3-21G

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	-0.193
2	C	-0.193
3	C	-0.200
4	C	-0.200
5	C	-0.397
6	C	-0.397
7	H	0.194
8	H	0.194
9	H	0.198
10	H	0.198
11	H	0.202
12	H	0.202
13	H	0.197
14	H	0.197

	x	y	z
x	9.747	4.869	0.000
y	4.869	21.345	0.000
z	0.000	0.000	2.520

<r²>	259.037
(<r²>)^1/2	16.095

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

using model chemistry: PBEPBE/3-21G

States and conformations

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