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	hartrees
Energy at 0K	-38.639399
Energy at 298.15K	-38.646490
Nuclear repulsion energy	101.309785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3122	0.00
2	A_g	3154	3046	0.00
3	A_g	3143	3035	0.00
4	A_g	3140	3033	0.00
5	A_g	1698	1639	0.00
6	A_g	1634	1578	0.00
7	A_g	1421	1373	0.00
8	A_g	1312	1267	0.00
9	A_g	1301	1257	0.00
10	A_g	1213	1171	0.00
11	A_g	927	896	0.00
12	A_g	436	421	0.00
13	A_g	343	331	0.00
14	A_u	1075	1038	126.78
15	A_u	990	956	8.35
16	A_u	913	881	136.90
17	A_u	711	687	15.84
18	A_u	257	248	2.51
19	A_u	106	103	0.52
20	B_g	1036	1001	0.00
21	B_g	939	907	0.00
22	B_g	907	876	0.00
23	B_g	625	603	0.00
24	B_g	246	237	0.00
25	B_u	3233	3122	51.22
26	B_u	3154	3046	35.74
27	B_u	3148	3040	42.37
28	B_u	3137	3029	1.72
29	B_u	1687	1629	30.51
30	B_u	1455	1405	3.20
31	B_u	1311	1266	2.96
32	B_u	1263	1220	4.19
33	B_u	1155	1115	5.77
34	B_u	962	929	5.86
35	B_u	526	508	6.29
36	B_u	142	137	2.22

Atom	x (Å)	y (Å)
C1	0.000	0.688
C2	0.000	-0.688
C3	1.218	1.506
C4	-1.218	-1.506
C5	1.212	2.876
C6	-1.212	-2.876
H7	0.958	-1.224
H8	-0.958	1.224
H9	2.177	0.971
H10	-2.177	-0.971
H11	2.144	3.452
H12	-2.144	-3.452
H13	-0.274	-3.441
H14	0.274	3.441

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3761	1.4676	2.5097	2.5013	3.7645	2.1385	1.0977	2.1951	2.7369	3.4974	4.6617	4.1382	2.7666
C2	1.3761		2.5097	1.4676	3.7645	2.5013	1.0977	2.1385	2.7369	2.1951	4.6617	3.4974	2.7666	4.1382
C3	1.4676	2.5097		3.8745	1.3698	5.0111	2.7423	2.1947	1.0976	4.2028	2.1543	5.9901	5.1673	2.1532
C4	2.5097	1.4676	3.8745		5.0111	1.3698	2.1947	2.7423	4.2028	1.0976	5.9901	2.1543	2.1532	5.1673
C5	2.5013	3.7645	1.3698	5.0111		6.2420	4.1077	2.7277	2.1351	5.1269	1.0948	7.1624	6.4894	1.0956
C6	3.7645	2.5013	5.0111	1.3698	6.2420		2.7277	4.1077	5.1269	2.1351	7.1624	1.0948	1.0956	6.4894
H7	2.1385	1.0977	2.7423	2.1947	4.1077	2.7277		3.1085	2.5105	3.1450	4.8234	3.8188	2.5364	4.7148
H8	1.0977	2.1385	2.1947	2.7423	2.7277	4.1077	3.1085		3.1450	2.5105	3.8188	4.8234	4.7148	2.5364
H9	2.1951	2.7369	1.0976	4.2028	2.1351	5.1269	2.5105	3.1450		4.7670	2.4808	6.1826	5.0469	3.1180
H10	2.7369	2.1951	4.2028	1.0976	5.1269	2.1351	3.1450	2.5105	4.7670		6.1826	2.4808	3.1180	5.0469
H11	3.4974	4.6617	2.1543	5.9901	1.0948	7.1624	4.8234	3.8188	2.4808	6.1826		8.1261	7.3043	1.8698
H12	4.6617	3.4974	5.9901	2.1543	7.1624	1.0948	3.8188	4.8234	6.1826	2.4808	8.1261		1.8698	7.3043
H13	4.1382	2.7666	5.1673	2.1532	6.4894	1.0956	2.5364	4.7148	5.0469	3.1180	7.3043	1.8698		6.9039
H14	2.7666	4.1382	2.1532	5.1673	1.0956	6.4894	4.7148	2.5364	3.1180	5.0469	1.8698	7.3043	6.9039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.878	C1	C2	H7	119.217
C1	C3	C5	123.626	C1	C3	H9	116.946
C2	C1	C3	123.878	C2	C1	H8	119.217
C2	C4	C6	123.626	C2	C4	H10	116.946
C3	C1	H8	116.906	C3	C5	H11	121.473
C3	C5	H14	121.305	C4	C2	H7	116.906
C4	C6	H12	121.473	C4	C6	H13	121.305
C5	C3	H9	119.428	C6	C4	H10	119.428
H11	C5	H14	117.223	H12	C6	H13	117.223

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

using model chemistry: B3LYP/CEP-31G*

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	-0.357
2	C	-0.357
3	C	0.027
4	C	0.027
5	C	-0.714
6	C	-0.714
7	H	0.306
8	H	0.306
9	H	0.296
10	H	0.296
11	H	0.218
12	H	0.218
13	H	0.225
14	H	0.225

	x	y	z
x	9.572	5.374	0.000
y	5.374	23.647	0.000
z	0.000	0.000	4.609

<r²>	207.253
(<r²>)^1/2	14.396

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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