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	hartrees
Energy at 0K	-233.103485
Energy at 298.15K	-233.110618
HF Energy	-232.849983
Nuclear repulsion energy	196.366517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3114	30.27
2	A₁	3215	3051	21.49
3	A₁	3197	3035	19.45
4	A₁	3191	3029	0.21
5	A₁	1721	1634	0.01
6	A₁	1646	1563	0.01
7	A₁	1466	1392	0.29
8	A₁	1370	1300	3.14
9	A₁	1311	1244	0.43
10	A₁	1121	1064	0.69
11	A₁	909	862	0.00
12	A₁	396	376	0.04
13	A₁	168	159	0.09
14	A₂	1040	988	0.00
15	A₂	971	922	0.00
16	A₂	923	876	0.00
17	A₂	729	692	0.00
18	A₂	331	314	0.00
19	A₂	149	141	0.00
20	B₁	1033	981	34.76
21	B₁	924	877	81.34
22	B₁	848	805	3.98
23	B₁	607	576	21.88
24	B₁	102	97	0.16
25	B₂	3280	3114	0.27
26	B₂	3201	3038	1.47
27	B₂	3191	3028	11.48
28	B₂	3176	3015	0.18
29	B₂	1706	1619	7.22
30	B₂	1522	1445	6.68
31	B₂	1415	1344	0.17
32	B₂	1331	1263	1.39
33	B₂	1235	1172	2.52
34	B₂	981	931	4.03
35	B₂	692	657	0.24
36	B₂	352	334	10.64

Atom	y (Å)	z (Å)
C1	0.677	0.759
C2	-0.677	0.759
C3	1.550	-0.403
C4	-1.550	-0.403
C5	2.891	-0.318
C6	-2.891	-0.318
H7	1.183	1.723
H8	-1.183	1.723
H9	1.089	-1.388
H10	-1.089	-1.388
H11	3.398	0.642
H12	-3.398	0.642
H13	3.518	-1.202
H14	-3.518	-1.202

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3549	1.4531	2.5121	2.4617	3.7274	1.0883	2.0955	2.1858	2.7802	2.7231	4.0772	3.4522	4.6316
C2	1.3549		2.5121	1.4531	3.7274	2.4617	2.0955	1.0883	2.7802	2.1858	4.0772	2.7231	4.6316	3.4522
C3	1.4531	2.5121		3.0994	1.3438	4.4413	2.1571	3.4624	1.0867	2.8167	2.1233	5.0569	2.1247	5.1307
C4	2.5121	1.4531	3.0994		4.4413	1.3438	3.4624	2.1571	2.8167	1.0867	5.0569	2.1233	5.1307	2.1247
C5	2.4617	3.7274	1.3438	4.4413		5.7816	2.6611	4.5568	2.0948	4.1213	1.0861	6.3618	1.0839	6.4699
C6	3.7274	2.4617	4.4413	1.3438	5.7816		4.5568	2.6611	4.1213	2.0948	6.3618	1.0861	6.4699	1.0839
H7	1.0883	2.0955	2.1571	3.4624	2.6611	4.5568		2.3667	3.1116	3.8521	2.4643	4.7071	3.7426	5.5373
H8	2.0955	1.0883	3.4624	2.1571	4.5568	2.6611	2.3667		3.8521	3.1116	4.7071	2.4643	5.5373	3.7426
H9	2.1858	2.7802	1.0867	2.8167	2.0948	4.1213	3.1116	3.8521		2.1788	3.0739	4.9250	2.4361	4.6115
H10	2.7802	2.1858	2.8167	1.0867	4.1213	2.0948	3.8521	3.1116	2.1788		4.9250	3.0739	4.6115	2.4361
H11	2.7231	4.0772	2.1233	5.0569	1.0861	6.3618	2.4643	4.7071	3.0739	4.9250		6.7961	1.8480	7.1581
H12	4.0772	2.7231	5.0569	2.1233	6.3618	1.0861	4.7071	2.4643	4.9250	3.0739	6.7961		7.1581	1.8480
H13	3.4522	4.6316	2.1247	5.1307	1.0839	6.4699	3.7426	5.5373	2.4361	4.6115	1.8480	7.1581		7.0369
H14	4.6316	3.4522	5.1307	2.1247	6.4699	1.0839	5.5373	3.7426	4.6115	2.4361	7.1581	1.8480	7.0369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.889	C1	C2	H8	117.699
C1	C3	C5	123.276	C1	C3	H9	118.051
C2	C1	C3	126.889	C2	C1	H7	117.699
C2	C4	C6	123.276	C2	C4	H10	118.051
C3	C1	H7	115.412	C3	C5	H11	121.455
C3	C5	H13	121.771	C4	C2	H8	115.412
C4	C6	H12	121.455	C4	C6	H14	121.771
C5	C3	H9	118.673	C6	C4	H10	118.673
H11	C5	H13	116.775	H12	C6	H14	116.775

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

using model chemistry: B2PLYP/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	-0.164
2	C	-0.164
3	C	-0.091
4	C	-0.091
5	C	-0.377
6	C	-0.377
7	H	0.154
8	H	0.154
9	H	0.156
10	H	0.156
11	H	0.159
12	H	0.159
13	H	0.162
14	H	0.162

<r²>	233.672
(<r²>)^1/2	15.286

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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