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	hartrees
Energy at 0K	-231.046075
Energy at 298.15K	-231.053157
HF Energy	-230.514447
Nuclear repulsion energy	192.516074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3101	0.00
2	A_g	3172	3017	0.00
3	A_g	3155	3001	0.00
4	A_g	3136	2983	0.00
5	A_g	1682	1600	0.00
6	A_g	1635	1555	0.00
7	A_g	1499	1426	0.00
8	A_g	1390	1323	0.00
9	A_g	1358	1292	0.00
10	A_g	1240	1179	0.00
11	A_g	974	926	0.00
12	A_g	451	429	0.00
13	A_g	363	345	0.00
14	A_u	1050	999	86.47
15	A_u	974	926	7.95
16	A_u	938	892	86.92
17	A_u	708	674	11.68
18	A_u	243	231	2.84
19	A_u	90	85	0.31
20	B_g	1028	978	0.00
21	B_g	938	892	0.00
22	B_g	859	817	0.00
23	B_g	605	575	0.00
24	B_g	188	179	0.00
25	B_u	3260	3101	27.09
26	B_u	3171	3017	7.54
27	B_u	3156	3003	38.47
28	B_u	3140	2987	6.35
29	B_u	1673	1591	6.42
30	B_u	1538	1463	1.74
31	B_u	1375	1308	2.75
32	B_u	1351	1286	0.40
33	B_u	1167	1110	7.53
34	B_u	990	942	1.14
35	B_u	568	540	2.26
36	B_u	152	145	1.03

Atom	x (Å)	y (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.218	1.498
C4	-1.218	-1.498
C5	1.217	2.849
C6	-1.217	-2.849
H7	0.953	-1.213
H8	-0.953	1.213
H9	2.168	0.961
H10	-2.168	-0.961
H11	2.138	3.422
H12	-2.138	-3.422
H13	-0.290	-3.417
H14	0.290	3.417

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3565	1.4681	2.4941	2.4883	3.7310	2.1178	1.0929	2.1860	2.7178	3.4788	4.6247	4.1056	2.7541
C2	1.3565		2.4941	1.4681	3.7310	2.4883	1.0929	2.1178	2.7178	2.1860	4.6247	3.4788	2.7541	4.1056
C3	1.4681	2.4941		3.8616	1.3502	4.9825	2.7241	2.1896	1.0913	4.1845	2.1329	5.9562	5.1414	2.1314
C4	2.4941	1.4681	3.8616		4.9825	1.3502	2.1896	2.7241	4.1845	1.0913	5.9562	2.1329	2.1314	5.1414
C5	2.4883	3.7310	1.3502	4.9825		6.1955	4.0700	2.7178	2.1133	5.0961	1.0853	7.1122	6.4443	1.0879
C6	3.7310	2.4883	4.9825	1.3502	6.1955		2.7178	4.0700	5.0961	2.1133	7.1122	1.0853	1.0879	6.4443
H7	2.1178	1.0929	2.7241	2.1896	4.0700	2.7178		3.0852	2.4902	3.1309	4.7843	3.8000	2.5304	4.6772
H8	1.0929	2.1178	2.1896	2.7241	2.7178	4.0700	3.0852		3.1309	2.4902	3.8000	4.7843	4.6772	2.5304
H9	2.1860	2.7178	1.0913	4.1845	2.1133	5.0961	2.4902	3.1309		4.7423	2.4613	6.1446	5.0206	3.0916
H10	2.7178	2.1860	4.1845	1.0913	5.0961	2.1133	3.1309	2.4902	4.7423		6.1446	2.4613	3.0916	5.0206
H11	3.4788	4.6247	2.1329	5.9562	1.0853	7.1122	4.7843	3.8000	2.4613	6.1446		8.0709	7.2576	1.8488
H12	4.6247	3.4788	5.9562	2.1329	7.1122	1.0853	3.8000	4.7843	6.1446	2.4613	8.0709		1.8488	7.2576
H13	4.1056	2.7541	5.1414	2.1314	6.4443	1.0879	2.5304	4.6772	5.0206	3.0916	7.2576	1.8488		6.8586
H14	2.7541	4.1056	2.1314	5.1414	1.0879	6.4443	4.6772	2.5304	3.0916	5.0206	1.8488	7.2576	6.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.961	C1	C2	H7	119.283
C1	C3	C5	123.935	C1	C3	H9	116.548
C2	C1	C3	123.961	C2	C1	H8	119.283
C2	C4	C6	123.935	C2	C4	H10	116.548
C3	C1	H8	116.756	C3	C5	H11	121.887
C3	C5	H14	121.527	C4	C2	H7	116.756
C4	C6	H12	121.887	C4	C6	H13	121.527
C5	C3	H9	119.517	C6	C4	H10	119.517
H11	C5	H14	116.586	H12	C6	H13	116.586

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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