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	hartrees
Energy at 0K	-233.284741
Energy at 298.15K	-233.291872
Nuclear repulsion energy	196.712800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3124	24.96
2	A₁	3201	3062	21.82
3	A₁	3185	3047	12.96
4	A₁	3170	3032	2.94
5	A₁	1717	1642	0.00
6	A₁	1643	1572	0.59
7	A₁	1437	1374	0.68
8	A₁	1357	1298	4.37
9	A₁	1290	1234	0.83
10	A₁	1104	1056	0.89
11	A₁	902	862	0.02
12	A₁	393	376	0.02
13	A₁	174	167	0.09
14	A₂	1035	990	0.00
15	A₂	978	936	0.00
16	A₂	931	890	0.00
17	A₂	728	696	0.00
18	A₂	329	315	0.00
19	A₂	144	138	0.00
20	B₁	1021	977	38.08
21	B₁	935	894	110.06
22	B₁	843	807	1.79
23	B₁	600	574	32.84
24	B₁	100	96	0.54
25	B₂	3266	3124	0.05
26	B₂	3183	3045	0.45
27	B₂	3170	3032	9.43
28	B₂	3164	3027	0.08
29	B₂	1701	1627	21.54
30	B₂	1489	1424	8.96
31	B₂	1386	1326	0.01
32	B₂	1300	1244	0.93
33	B₂	1217	1164	3.17
34	B₂	966	924	4.84
35	B₂	685	655	0.16
36	B₂	346	331	11.73

Atom	y (Å)	z (Å)
C1	0.676	0.756
C2	-0.676	0.756
C3	1.548	-0.401
C4	-1.548	-0.401
C5	2.886	-0.317
C6	-2.886	-0.317
H7	1.180	1.720
H8	-1.180	1.720
H9	1.090	-1.387
H10	-1.090	-1.387
H11	3.392	0.645
H12	-3.392	0.645
H13	3.512	-1.202
H14	-3.512	-1.202

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3525	1.4486	2.5070	2.4565	3.7205	1.0879	2.0917	2.1821	2.7768	2.7177	4.0695	3.4458	4.6232
C2	1.3525		2.5070	1.4486	3.7205	2.4565	2.0917	1.0879	2.7768	2.1821	4.0695	2.7177	4.6232	3.4458
C3	1.4486	2.5070		3.0957	1.3411	4.4350	2.1529	3.4555	1.0866	2.8161	2.1199	5.0491	2.1211	5.1229
C4	2.5070	1.4486	3.0957		4.4350	1.3411	3.4555	2.1529	2.8161	1.0866	5.0491	2.1199	5.1229	2.1211
C5	2.4565	3.7205	1.3411	4.4350		5.7726	2.6570	4.5478	2.0907	4.1180	1.0862	6.3512	1.0838	6.4594
C6	3.7205	2.4565	4.4350	1.3411	5.7726		4.5478	2.6570	4.1180	2.0907	6.3512	1.0862	6.4594	1.0838
H7	1.0879	2.0917	2.1529	3.4555	2.6570	4.5478		2.3599	3.1080	3.8478	2.4593	4.6964	3.7382	5.5273
H8	2.0917	1.0879	3.4555	2.1529	4.5478	2.6570	2.3599		3.8478	3.1080	4.6964	2.4593	5.5273	3.7382
H9	2.1821	2.7768	1.0866	2.8161	2.0907	4.1180	3.1080	3.8478		2.1804	3.0699	4.9208	2.4291	4.6061
H10	2.7768	2.1821	2.8161	1.0866	4.1180	2.0907	3.8478	3.1080	2.1804		4.9208	3.0699	4.6061	2.4291
H11	2.7177	4.0695	2.1199	5.0491	1.0862	6.3512	2.4593	4.6964	3.0699	4.9208		6.7834	1.8502	7.1465
H12	4.0695	2.7177	5.0491	2.1199	6.3512	1.0862	4.6964	2.4593	4.9208	3.0699	6.7834		7.1465	1.8502
H13	3.4458	4.6232	2.1211	5.1229	1.0838	6.4594	3.7382	5.5273	2.4291	4.6061	1.8502	7.1465		7.0244
H14	4.6232	3.4458	5.1229	2.1211	6.4594	1.0838	5.5273	3.7382	4.6061	2.4291	7.1465	1.8502	7.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.992	C1	C2	H8	117.581
C1	C3	C5	123.376	C1	C3	H9	118.098
C2	C1	C3	126.992	C2	C1	H7	117.581
C2	C4	C6	123.376	C2	C4	H10	118.098
C3	C1	H7	115.426	C3	C5	H11	121.346
C3	C5	H13	121.659	C4	C2	H8	115.426
C4	C6	H12	121.346	C4	C6	H14	121.659
C5	C3	H9	118.526	C6	C4	H10	118.526
H11	C5	H13	116.995	H12	C6	H14	116.995

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

using model chemistry: B1B95/6-31+G**

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	-0.195
2	C	-0.195
3	C	0.100
4	C	0.100
5	C	-0.473
6	C	-0.473
7	H	0.139
8	H	0.139
9	H	0.132
10	H	0.132
11	H	0.146
12	H	0.146
13	H	0.150
14	H	0.150

<r²>	233.410
(<r²>)^1/2	15.278

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

using model chemistry: B1B95/6-31+G**

States and conformations

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