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	hartrees
Energy at 0K	-38.636620
Energy at 298.15K	-38.643761
Nuclear repulsion energy	102.671216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3120	53.63
2	A₁	3177	3068	21.57
3	A₁	3162	3053	20.06
4	A₁	3144	3036	1.85
5	A₁	1696	1638	0.00
6	A₁	1624	1568	0.25
7	A₁	1423	1374	0.77
8	A₁	1330	1284	2.98
9	A₁	1271	1228	0.33
10	A₁	1084	1047	1.90
11	A₁	889	858	0.01
12	A₁	384	371	0.02
13	A₁	161	156	0.07
14	A₂	1052	1016	0.00
15	A₂	1005	970	0.00
16	A₂	918	887	0.00
17	A₂	734	709	0.00
18	A₂	337	325	0.00
19	A₂	172	166	0.00
20	B₁	1042	1006	68.16
21	B₁	925	894	170.99
22	B₁	873	843	1.17
23	B₁	620	598	39.74
24	B₁	113	110	0.37
25	B₂	3230	3119	0.31
26	B₂	3162	3054	2.66
27	B₂	3143	3036	18.69
28	B₂	3131	3024	0.07
29	B₂	1681	1624	20.43
30	B₂	1478	1427	7.72
31	B₂	1372	1325	0.12
32	B₂	1288	1244	1.36
33	B₂	1208	1166	2.68
34	B₂	949	917	6.12
35	B₂	668	646	0.23
36	B₂	342	331	14.01

Atom	y (Å)	z (Å)
C1	0.690	0.776
C2	-0.690	0.776
C3	1.564	-0.407
C4	-1.564	-0.407
C5	2.930	-0.318
C6	-2.930	-0.318
H7	1.205	1.745
H8	-1.205	1.745
H9	1.098	-1.398
H10	-1.098	-1.398
H11	3.437	0.654
H12	-3.437	0.654
H13	3.564	-1.210
H14	-3.564	-1.210

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3790	1.4710	2.5450	2.4934	3.7813	1.0966	2.1271	2.2126	2.8151	2.7503	4.1284	3.4941	4.6945
C2	1.3790		2.5450	1.4710	3.7813	2.4934	2.1271	1.0966	2.8151	2.2126	4.1284	2.7503	4.6945	3.4941
C3	1.4710	2.5450		3.1278	1.3691	4.4948	2.1810	3.5059	1.0953	2.8409	2.1527	5.1122	2.1555	5.1904
C4	2.5450	1.4710	3.1278		4.4948	1.3691	3.5059	2.1810	2.8409	1.0953	5.1122	2.1527	5.1904	2.1555
C5	2.4934	3.7813	1.3691	4.4948		5.8601	2.6888	4.6203	2.1267	4.1708	1.0961	6.4408	1.0949	6.5550
C6	3.7813	2.4934	4.4948	1.3691	5.8601		4.6203	2.6888	4.1708	2.1267	6.4408	1.0961	6.5550	1.0949
H7	1.0966	2.1271	2.1810	3.5059	2.6888	4.6203		2.4090	3.1444	3.8961	2.4846	4.7679	3.7813	5.6097
H8	2.1271	1.0966	3.5059	2.1810	4.6203	2.6888	2.4090		3.8961	3.1444	4.7679	2.4846	5.6097	3.7813
H9	2.2126	2.8151	1.0953	2.8409	2.1267	4.1708	3.1444	3.8961		2.1967	3.1115	4.9781	2.4727	4.6660
H10	2.8151	2.2126	2.8409	1.0953	4.1708	2.1267	3.8961	3.1444	2.1967		4.9781	3.1115	4.6660	2.4727
H11	2.7503	4.1284	2.1527	5.1122	1.0961	6.4408	2.4846	4.7679	3.1115	4.9781		6.8741	1.8689	7.2450
H12	4.1284	2.7503	5.1122	2.1527	6.4408	1.0961	4.7679	2.4846	4.9781	3.1115	6.8741		7.2450	1.8689
H13	3.4941	4.6945	2.1555	5.1904	1.0949	6.5550	3.7813	5.6097	2.4727	4.6660	1.8689	7.2450		7.1278
H14	4.6945	3.4941	5.1904	2.1555	6.5550	1.0949	5.6097	3.7813	4.6660	2.4727	7.2450	1.8689	7.1278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.470	C1	C2	H8	118.010
C1	C3	C5	122.740	C1	C3	H9	118.379
C2	C1	C3	126.470	C2	C1	H7	118.010
C2	C4	C6	122.740	C2	C4	H10	118.379
C3	C1	H7	115.521	C3	C5	H11	121.280
C3	C5	H13	121.644	C4	C2	H8	115.521
C4	C6	H12	121.280	C4	C6	H14	121.644
C5	C3	H9	118.881	C6	C4	H10	118.881
H11	C5	H13	117.076	H12	C6	H14	117.076

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

using model chemistry: B3LYP/CEP-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	-0.420
2	C	-0.420
3	C	0.117
4	C	0.117
5	C	-0.737
6	C	-0.737
7	H	0.302
8	H	0.302
9	H	0.294
10	H	0.294
11	H	0.225
12	H	0.225
13	H	0.219
14	H	0.219

<r²>	189.516
(<r²>)^1/2	13.766

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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