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	hartrees
Energy at 0K	-232.006329
Energy at 298.15K	-232.012637
HF Energy	-232.006329
Nuclear repulsion energy	190.068896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3021	0.00
2	A_g	3166	3000	0.00
3	A_g	3066	2906	0.00
4	A_g	2283	2164	0.00
5	A_g	1558	1476	0.00
6	A_g	1468	1391	0.00
7	A_g	1423	1349	0.00
8	A_g	1130	1071	0.00
9	A_g	1109	1051	0.00
10	A_g	778	738	0.00
11	A_g	536	508	0.00
12	A_g	200	190	0.00
13	A_u	3122	2959	28.62
14	A_u	1556	1475	23.65
15	A_u	1106	1049	0.74
16	A_u	893	847	65.70
17	A_u	323	306	0.19
18	A_u	148	140	0.63
19	A_u	101	96	3.78
20	B_g	3122	2959	0.00
21	B_g	1556	1475	0.00
22	B_g	1104	1047	0.00
23	B_g	748	709	0.00
24	B_g	551	522	0.00
25	B_g	131	124	0.00
26	B_u	3187	3021	23.14
27	B_u	3166	3000	5.33
28	B_u	3066	2906	50.24
29	B_u	1757	1665	1.43
30	B_u	1548	1468	22.93
31	B_u	1465	1389	13.17
32	B_u	1344	1274	12.28
33	B_u	1137	1078	17.38
34	B_u	949	899	34.39
35	B_u	549	520	7.87
36	B_u	105	100	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.633	0.000
C2	-0.006	-0.633	0.000
C3	-0.006	1.945	0.000
C4	0.006	-1.945	0.000
C5	-1.263	2.779	0.000
C6	1.263	-2.779	0.000
H7	0.943	2.478	0.000
H8	-0.943	-2.478	0.000
H9	-2.154	2.147	0.000
H10	2.154	-2.147	0.000
H11	-1.293	3.428	0.884
H12	-1.293	3.428	-0.884
H13	1.293	-3.428	0.884
H14	1.293	-3.428	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2654	1.3121	2.5774	2.4934	3.6361	2.0699	3.2523	2.6373	3.5127	3.2062	3.2062	4.3502	4.3502
C2	1.2654		2.5774	1.3121	3.6361	2.4934	3.2523	2.0699	3.5127	2.6373	4.3502	4.3502	3.2062	3.2062
C3	1.3121	2.5774		3.8895	1.5089	4.8913	1.0884	4.5211	2.1574	4.6264	2.1534	2.1534	5.5973	5.5973
C4	2.5774	1.3121	3.8895		4.8913	1.5089	4.5211	1.0884	4.6264	2.1574	5.5973	5.5973	2.1534	2.1534
C5	2.4934	3.6361	1.5089	4.8913		6.1054	2.2264	5.2671	1.0924	5.9949	1.0970	1.0970	6.7703	6.7703
C6	3.6361	2.4934	4.8913	1.5089	6.1054		5.2671	2.2264	5.9949	1.0924	6.7703	6.7703	1.0970	1.0970
H7	2.0699	3.2523	1.0884	4.5211	2.2264	5.2671		5.3031	3.1143	4.7808	2.5848	2.5848	5.9819	5.9819
H8	3.2523	2.0699	4.5211	1.0884	5.2671	2.2264	5.3031		4.7808	3.1143	5.9819	5.9819	2.5848	2.5848
H9	2.6373	3.5127	2.1574	4.6264	1.0924	5.9949	3.1143	4.7808		6.0818	1.7788	1.7788	6.6131	6.6131
H10	3.5127	2.6373	4.6264	2.1574	5.9949	1.0924	4.7808	3.1143	6.0818		6.6131	6.6131	1.7788	1.7788
H11	3.2062	4.3502	2.1534	5.5973	1.0970	6.7703	2.5848	5.9819	1.7788	6.6131		1.7687	7.3265	7.5370
H12	3.2062	4.3502	2.1534	5.5973	1.0970	6.7703	2.5848	5.9819	1.7788	6.6131	1.7687		7.5370	7.3265
H13	4.3502	3.2062	5.5973	2.1534	6.7703	1.0970	5.9819	2.5848	6.6131	1.7788	7.3265	7.5370		1.7687
H14	4.3502	3.2062	5.5973	2.1534	6.7703	1.0970	5.9819	2.5848	6.6131	1.7788	7.5370	7.3265	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.987	C1	C3	C5	124.073
C1	C3	H7	118.851	C2	C1	C3	178.987
C2	C4	C6	124.073	C2	C4	H8	118.851
C3	C5	H9	111.052	C3	C5	H11	110.453
C3	C5	H12	110.453	C4	C6	H10	111.052
C4	C6	H13	110.453	C4	C6	H14	110.453
C5	C3	H7	117.076	C6	C4	H8	117.076
H9	C5	H11	108.671	H9	C5	H12	108.671
H10	C6	H13	108.671	H10	C6	H14	108.671
H11	C5	H12	107.440	H13	C6	H14	107.440

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)

using model chemistry: wB97X-D/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	0.019
2	C	0.019
3	C	-0.293
4	C	-0.293
5	C	-0.649
6	C	-0.649
7	H	0.238
8	H	0.238
9	H	0.231
10	H	0.231
11	H	0.227
12	H	0.227
13	H	0.227
14	H	0.227

	x	y	z
x	6.508	-1.870	0.000
y	-1.870	19.955	0.000
z	0.000	0.000	4.488

<r²>	273.169
(<r²>)^1/2	16.528

All results from a given calculation for C6H8 ((E)-hexa-2,3,4-triene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)