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	hartrees
Energy at 0K	-233.070844
Energy at 298.15K	-233.077797
HF Energy	-233.070844
Nuclear repulsion energy	192.759230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3185	3132	0.00
2	A_g	3097	3046	0.00
3	A_g	3081	3030	0.00
4	A_g	3072	3021	0.00
5	A_g	1652	1625	0.00
6	A_g	1603	1577	0.00
7	A_g	1407	1384	0.00
8	A_g	1298	1277	0.00
9	A_g	1285	1264	0.00
10	A_g	1206	1186	0.00
11	A_g	927	911	0.00
12	A_g	436	429	0.00
13	A_g	338	332	0.00
14	A_u	1029	1012	54.23
15	A_u	932	917	2.36
16	A_u	870	856	78.12
17	A_u	688	676	8.26
18	A_u	252	248	1.19
19	A_u	101	99	0.37
20	B_g	992	976	0.00
21	B_g	877	863	0.00
22	B_g	860	846	0.00
23	B_g	599	589	0.00
24	B_g	232	228	0.00
25	B_u	3185	3132	26.58
26	B_u	3097	3046	9.92
27	B_u	3085	3034	62.63
28	B_u	3073	3022	0.31
29	B_u	1655	1628	15.76
30	B_u	1440	1417	2.73
31	B_u	1298	1276	3.86
32	B_u	1253	1232	2.28
33	B_u	1152	1133	5.28
34	B_u	962	946	4.03
35	B_u	525	517	5.66
36	B_u	142	139	1.65

Atom	x (Å)	y (Å)
C1	-0.002	0.681
C2	0.002	-0.681
C3	1.199	1.504
C4	-1.199	-1.504
C5	1.199	2.857
C6	-1.199	-2.857
H7	0.960	-1.219
H8	-0.960	1.219
H9	2.154	0.961
H10	-2.154	-0.961
H11	2.129	3.434
H12	-2.129	-3.434
H13	-0.267	-3.433
H14	0.267	3.433

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3611	1.4562	2.4915	2.4856	3.7346	2.1292	1.0990	2.1738	2.7070	3.4812	4.6318	4.1217	2.7651
C2	1.3611		2.4915	1.4562	3.7346	2.4856	1.0990	2.1292	2.7070	2.1738	4.6318	3.4812	2.7651	4.1217
C3	1.4562	2.4915		3.8476	1.3525	4.9771	2.7341	2.1775	1.0985	4.1620	2.1418	5.9549	5.1499	2.1419
C4	2.4915	1.4562	3.8476		4.9771	1.3525	2.1775	2.7341	4.1620	1.0985	5.9549	2.1418	2.1419	5.1499
C5	2.4856	3.7346	1.3525	4.9771		6.1966	4.0831	2.7096	2.1225	5.0814	1.0940	7.1167	6.4580	1.0960
C6	3.7346	2.4856	4.9771	1.3525	6.1966		2.7096	4.0831	5.0814	2.1225	7.1167	1.0940	1.0960	6.4580
H7	2.1292	1.0990	2.7341	2.1775	4.0831	2.7096		3.1032	2.4862	3.1243	4.7978	3.8002	2.5303	4.7032
H8	1.0990	2.1292	2.1775	2.7341	2.7096	4.0831	3.1032		3.1243	2.4862	3.8002	4.7978	4.7032	2.5303
H9	2.1738	2.7070	1.0985	4.1620	2.1225	5.0814	2.4862	3.1243		4.7175	2.4728	6.1366	5.0165	3.1096
H10	2.7070	2.1738	4.1620	1.0985	5.0814	2.1225	3.1243	2.4862	4.7175		6.1366	2.4728	3.1096	5.0165
H11	3.4812	4.6318	2.1418	5.9549	1.0940	7.1167	4.7978	3.8002	2.4728	6.1366		8.0803	7.2723	1.8620
H12	4.6318	3.4812	5.9549	2.1418	7.1167	1.0940	3.8002	4.7978	6.1366	2.4728	8.0803		1.8620	7.2723
H13	4.1217	2.7651	5.1499	2.1419	6.4580	1.0960	2.5303	4.7032	5.0165	3.1096	7.2723	1.8620		6.8859
H14	2.7651	4.1217	2.1419	5.1499	1.0960	6.4580	4.7032	2.5303	3.1096	5.0165	1.8620	7.2723	6.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.311	C1	C2	H7	119.490
C1	C3	C5	124.452	C1	C3	H9	115.919
C2	C1	C3	124.311	C2	C1	H8	119.490
C2	C4	C6	124.452	C2	C4	H10	115.919
C3	C1	H8	116.199	C3	C5	H11	121.841
C3	C5	H14	121.692	C4	C2	H7	116.199
C4	C6	H12	121.841	C4	C6	H13	121.692
C5	C3	H9	119.629	C6	C4	H10	119.629
H11	C5	H14	116.467	H12	C6	H13	116.467

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

using model chemistry: PBEPBEultrafine/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	-0.130
2	C	-0.130
3	C	-0.071
4	C	-0.071
5	C	-0.373
6	C	-0.373
7	H	0.132
8	H	0.132
9	H	0.136
10	H	0.136
11	H	0.155
12	H	0.155
13	H	0.151
14	H	0.151

	x	y	z
x	10.398	5.109	0.000
y	5.109	22.401	0.000
z	0.000	0.000	3.380

<r²>	258.939
(<r²>)^1/2	16.092

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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