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	hartrees
Energy at 0K	-233.411259
Energy at 298.15K	-233.418392
Nuclear repulsion energy	193.708237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3120	0.00
2	A_g	3159	3035	0.00
3	A_g	3148	3024	0.00
4	A_g	3142	3019	0.00
5	A_g	1709	1642	0.00
6	A_g	1654	1589	0.00
7	A_g	1446	1389	0.00
8	A_g	1335	1283	0.00
9	A_g	1321	1269	0.00
10	A_g	1227	1179	0.00
11	A_g	951	913	0.00
12	A_g	446	428	0.00
13	A_g	351	338	0.00
14	A_u	1063	1021	48.84
15	A_u	973	935	4.89
16	A_u	922	886	70.94
17	A_u	711	683	7.74
18	A_u	256	246	1.18
19	A_u	102	98	0.23
20	B_g	1030	989	0.00
21	B_g	927	890	0.00
22	B_g	898	863	0.00
23	B_g	619	594	0.00
24	B_g	227	218	0.00
25	B_u	3248	3120	28.63
26	B_u	3159	3035	9.45
27	B_u	3154	3030	59.39
28	B_u	3140	3017	0.60
29	B_u	1705	1638	16.87
30	B_u	1478	1420	2.23
31	B_u	1332	1280	3.56
32	B_u	1288	1238	2.59
33	B_u	1166	1120	5.66
34	B_u	984	945	2.83
35	B_u	543	522	5.71
36	B_u	148	142	2.00

Atom	x (Å)	y (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.197	1.493
C4	-1.197	-1.493
C5	1.201	2.836
C6	-1.201	-2.836
H7	0.954	-1.204
H8	-0.954	1.204
H9	2.148	0.960
H10	-2.148	-0.960
H11	2.125	3.404
H12	-2.125	-3.404
H13	-0.275	-3.406
H14	0.275	3.406

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3516	1.4497	2.4775	2.4715	3.7114	2.1081	1.0904	2.1667	2.6998	3.4580	4.5999	4.0906	2.7435
C2	1.3516		2.4775	1.4497	3.7114	2.4715	1.0904	2.1081	2.6998	2.1667	4.5999	3.4580	2.7435	4.0906
C3	1.4497	2.4775		3.8278	1.3428	4.9489	2.7082	2.1705	1.0901	4.1482	2.1240	5.9176	5.1151	2.1232
C4	2.4775	1.4497	3.8278		4.9489	1.3428	2.1705	2.7082	4.1482	1.0901	5.9176	2.1240	2.1232	5.1151
C5	2.4715	3.7114	1.3428	4.9489		6.1594	4.0476	2.7029	2.1018	5.0618	1.0847	7.0708	6.4136	1.0870
C6	3.7114	2.4715	4.9489	1.3428	6.1594		2.7029	4.0476	5.0618	2.1018	7.0708	1.0847	1.0870	6.4136
H7	2.1081	1.0904	2.7082	2.1705	4.0476	2.7029		3.0723	2.4714	3.1115	4.7545	3.7840	2.5212	4.6593
H8	1.0904	2.1081	2.1705	2.7082	2.7029	4.0476	3.0723		3.1115	2.4714	3.7840	4.7545	4.6593	2.5212
H9	2.1667	2.6998	1.0901	4.1482	2.1018	5.0618	2.4714	3.1115		4.7053	2.4443	6.1073	4.9926	3.0806
H10	2.6998	2.1667	4.1482	1.0901	5.0618	2.1018	3.1115	2.4714	4.7053		6.1073	2.4443	3.0806	4.9926
H11	3.4580	4.5999	2.1240	5.9176	1.0847	7.0708	4.7545	3.7840	2.4443	6.1073		8.0254	7.2200	1.8499
H12	4.5999	3.4580	5.9176	2.1240	7.0708	1.0847	3.7840	4.7545	6.1073	2.4443	8.0254		1.8499	7.2200
H13	4.0906	2.7435	5.1151	2.1232	6.4136	1.0870	2.5212	4.6593	4.9926	3.0806	7.2200	1.8499		6.8332
H14	2.7435	4.0906	2.1232	5.1151	1.0870	6.4136	4.6593	2.5212	3.0806	4.9926	1.8499	7.2200	6.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.317	C1	C2	H7	118.980
C1	C3	C5	124.467	C1	C3	H9	116.386
C2	C1	C3	124.317	C2	C1	H8	118.980
C2	C4	C6	124.467	C2	C4	H10	116.386
C3	C1	H8	116.703	C3	C5	H11	121.723
C3	C5	H14	121.452	C4	C2	H7	116.703
C4	C6	H12	121.723	C4	C6	H13	121.452
C5	C3	H9	119.147	C6	C4	H10	119.147
H11	C5	H14	116.826	H12	C6	H13	116.826

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

using model chemistry: B3LYP/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	-0.075
2	C	-0.075
3	C	-0.030
4	C	-0.030
5	C	-0.255
6	C	-0.255
7	H	0.079
8	H	0.079
9	H	0.082
10	H	0.082
11	H	0.102
12	H	0.102
13	H	0.097
14	H	0.097

	x	y	z
x	9.940	4.610	0.000
y	4.610	21.657	0.000
z	0.000	0.000	3.416

<r²>	257.026
(<r²>)^1/2	16.032

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

using model chemistry: B3LYP/6-31G**

States and conformations

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