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	hartrees
Energy at 0K	-233.116545
Energy at 298.15K	-233.123523
Nuclear repulsion energy	195.671346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3126	36.02
2	A₁	3087	3055	39.52
3	A₁	3078	3046	5.85
4	A₁	3067	3035	2.60
5	A₁	1637	1620	0.00
6	A₁	1577	1561	0.12
7	A₁	1395	1381	0.40
8	A₁	1307	1294	5.25
9	A₁	1258	1245	0.39
10	A₁	1077	1066	0.97
11	A₁	880	871	0.00
12	A₁	385	381	0.01
13	A₁	158	156	0.08
14	A₂	995	984	0.00
15	A₂	927	917	0.00
16	A₂	868	859	0.00
17	A₂	705	698	0.00
18	A₂	316	313	0.00
19	A₂	155	153	0.00
20	B₁	985	974	43.15
21	B₁	871	862	98.22
22	B₁	814	805	0.78
23	B₁	581	575	29.26
24	B₁	103	102	0.46
25	B₂	3158	3125	0.12
26	B₂	3075	3043	0.43
27	B₂	3067	3035	20.77
28	B₂	3057	3025	0.04
29	B₂	1635	1618	14.43
30	B₂	1452	1437	8.33
31	B₂	1351	1337	0.44
32	B₂	1272	1259	0.50
33	B₂	1191	1179	3.68
34	B₂	947	937	4.60
35	B₂	674	667	0.01
36	B₂	341	338	10.48

Atom	y (Å)	z (Å)
C1	0.682	0.755
C2	-0.682	0.755
C3	1.556	-0.398
C4	-1.556	-0.398
C5	2.904	-0.319
C6	-2.904	-0.319
H7	1.187	1.730
H8	-1.187	1.730
H9	1.094	-1.392
H10	-1.094	-1.392
H11	3.419	0.647
H12	-3.419	0.647
H13	3.532	-1.212
H14	-3.532	-1.212

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3641	1.4475	2.5181	2.4677	3.7432	1.0972	2.1076	2.1870	2.7870	2.7390	4.1025	3.4634	4.6511
C2	1.3641		2.5181	1.4475	3.7432	2.4677	2.1076	1.0972	2.7870	2.1870	4.1025	2.7390	4.6511	3.4634
C3	1.4475	2.5181		3.1122	1.3498	4.4604	2.1598	3.4716	1.0961	2.8304	2.1360	5.0836	2.1372	5.1531
C4	2.5181	1.4475	3.1122		4.4604	1.3498	3.4716	2.1598	2.8304	1.0961	5.0836	2.1360	5.1531	2.1372
C5	2.4677	3.7432	1.3498	4.4604		5.8072	2.6728	4.5748	2.1039	4.1392	1.0947	6.3959	1.0922	6.4976
C6	3.7432	2.4677	4.4604	1.3498	5.8072		4.5748	2.6728	4.1392	2.1039	6.3959	1.0947	6.4976	1.0922
H7	1.0972	2.1076	2.1598	3.4716	2.6728	4.5748		2.3738	3.1233	3.8664	2.4808	4.7314	3.7622	5.5610
H8	2.1076	1.0972	3.4716	2.1598	4.5748	2.6728	2.3738		3.8664	3.1233	4.7314	2.4808	5.5610	3.7622
H9	2.1870	2.7870	1.0961	2.8304	2.1039	4.1392	3.1233	3.8664		2.1880	3.0925	4.9523	2.4450	4.6299
H10	2.7870	2.1870	2.8304	1.0961	4.1392	2.1039	3.8664	3.1233	2.1880		4.9523	3.0925	4.6299	2.4450
H11	2.7390	4.1025	2.1360	5.0836	1.0947	6.3959	2.4808	4.7314	3.0925	4.9523		6.8379	1.8623	7.1956
H12	4.1025	2.7390	5.0836	2.1360	6.3959	1.0947	4.7314	2.4808	4.9523	3.0925	6.8379		7.1956	1.8623
H13	3.4634	4.6511	2.1372	5.1531	1.0922	6.4976	3.7622	5.5610	2.4450	4.6299	1.8623	7.1956		7.0648
H14	4.6511	3.4634	5.1531	2.1372	6.4976	1.0922	5.5610	3.7622	4.6299	2.4450	7.1956	1.8623	7.0648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.144	C1	C2	H8	117.395
C1	C3	C5	123.775	C1	C3	H9	117.924
C2	C1	C3	127.144	C2	C1	H7	117.395
C2	C4	C6	123.775	C2	C4	H10	117.924
C3	C1	H7	115.461	C3	C5	H11	121.452
C3	C5	H13	121.783	C4	C2	H8	115.461
C4	C6	H12	121.452	C4	C6	H14	121.783
C5	C3	H9	118.301	C6	C4	H10	118.301
H11	C5	H13	116.764	H12	C6	H14	116.764

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

using model chemistry: PBEPBE/6-311G*

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	-0.196
2	C	-0.196
3	C	-0.167
4	C	-0.167
5	C	-0.425
6	C	-0.425
7	H	0.185
8	H	0.185
9	H	0.190
10	H	0.190
11	H	0.205
12	H	0.205
13	H	0.209
14	H	0.209

<r²>	235.733
(<r²>)^1/2	15.354

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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