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	hartrees
Energy at 0K	-233.257441
Energy at 298.15K	-233.264660
Nuclear repulsion energy	193.454188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3134	0.00
2	A_g	3178	3044	0.00
3	A_g	3166	3033	0.00
4	A_g	3158	3025	0.00
5	A_g	1722	1650	0.00
6	A_g	1661	1591	0.00
7	A_g	1474	1411	0.00
8	A_g	1369	1311	0.00
9	A_g	1344	1287	0.00
10	A_g	1256	1203	0.00
11	A_g	970	929	0.00
12	A_g	454	435	0.00
13	A_g	356	341	0.00
14	A_u	1073	1028	76.30
15	A_u	993	951	38.04
16	A_u	958	917	87.82
17	A_u	720	690	13.25
18	A_u	256	245	1.94
19	A_u	102	98	0.38
20	B_g	1044	1000	0.00
21	B_g	968	927	0.00
22	B_g	929	890	0.00
23	B_g	624	597	0.00
24	B_g	227	217	0.00
25	B_u	3273	3134	37.44
26	B_u	3179	3044	14.56
27	B_u	3172	3038	63.96
28	B_u	3158	3025	1.23
29	B_u	1714	1641	18.75
30	B_u	1506	1442	4.92
31	B_u	1359	1302	3.58
32	B_u	1325	1269	1.06
33	B_u	1191	1141	7.88
34	B_u	1006	963	4.57
35	B_u	554	531	4.71
36	B_u	150	143	1.64

Atom	x (Å)	y (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.197	1.494
C4	-1.197	-1.494
C5	1.202	2.841
C6	-1.202	-2.841
H7	0.954	-1.207
H8	-0.954	1.207
H9	2.148	0.959
H10	-2.148	-0.959
H11	2.126	3.410
H12	-2.126	-3.410
H13	-0.278	-3.414
H14	0.278	3.414

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3555	1.4491	2.4800	2.4747	3.7184	2.1125	1.0908	2.1659	2.7002	3.4615	4.6072	4.1010	2.7501
C2	1.3555		2.4800	1.4491	3.7184	2.4747	1.0908	2.1125	2.7002	2.1659	4.6072	3.4615	2.7501	4.1010
C3	1.4491	2.4800		3.8292	1.3470	4.9547	2.7122	2.1701	1.0905	4.1480	2.1288	5.9237	5.1248	2.1287
C4	2.4800	1.4491	3.8292		4.9547	1.3470	2.1701	2.7122	4.1480	1.0905	5.9237	2.1288	2.1287	5.1248
C5	2.4747	3.7184	1.3470	4.9547		6.1695	4.0558	2.7048	2.1061	5.0655	1.0848	7.0813	6.4275	1.0873
C6	3.7184	2.4747	4.9547	1.3470	6.1695		2.7048	4.0558	5.0655	2.1061	7.0813	1.0848	1.0873	6.4275
H7	2.1125	1.0908	2.7122	2.1701	4.0558	2.7048		3.0770	2.4735	3.1112	4.7634	3.7860	2.5270	4.6702
H8	1.0908	2.1125	2.1701	2.7122	2.7048	4.0558	3.0770		3.1112	2.4735	3.7860	4.7634	4.6702	2.5270
H9	2.1659	2.7002	1.0905	4.1480	2.1061	5.0655	2.4735	3.1112		4.7039	2.4509	6.1112	5.0004	3.0858
H10	2.7002	2.1659	4.1480	1.0905	5.0655	2.1061	3.1112	2.4735	4.7039		6.1112	2.4509	3.0858	5.0004
H11	3.4615	4.6072	2.1288	5.9237	1.0848	7.0813	4.7634	3.7860	2.4509	6.1112		8.0362	7.2345	1.8479
H12	4.6072	3.4615	5.9237	2.1288	7.0813	1.0848	3.7860	4.7634	6.1112	2.4509	8.0362		1.8479	7.2345
H13	4.1010	2.7501	5.1248	2.1287	6.4275	1.0873	2.5270	4.6702	5.0004	3.0858	7.2345	1.8479		6.8503
H14	2.7501	4.1010	2.1287	5.1248	1.0873	6.4275	4.6702	2.5270	3.0858	5.0004	1.8479	7.2345	6.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.285	C1	C2	H7	119.035
C1	C3	C5	124.479	C1	C3	H9	116.336
C2	C1	C3	124.285	C2	C1	H8	119.035
C2	C4	C6	124.479	C2	C4	H10	116.336
C3	C1	H8	116.680	C3	C5	H11	121.823
C3	C5	H14	121.598	C4	C2	H7	116.680
C4	C6	H12	121.823	C4	C6	H13	121.598
C5	C3	H9	119.185	C6	C4	H10	119.185
H11	C5	H14	116.579	H12	C6	H13	116.579

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

using model chemistry: B3PW91/6-31G

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	-0.150
2	C	-0.150
3	C	-0.102
4	C	-0.102
5	C	-0.367
6	C	-0.367
7	H	0.153
8	H	0.153
9	H	0.155
10	H	0.155
11	H	0.156
12	H	0.156
13	H	0.155
14	H	0.155

<r²>	257.593
(<r²>)^1/2	16.050

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

using model chemistry: B3PW91/6-31G

States and conformations

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