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	hartrees
Energy at 0K	-231.722416
Energy at 298.15K	-231.730022
Nuclear repulsion energy	197.335102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3415	3084	52.12
2	A₁	3365	3038	19.60
3	A₁	3343	3019	23.03
4	A₁	3325	3002	1.72
5	A₁	1896	1712	0.01
6	A₁	1788	1614	0.05
7	A₁	1591	1436	0.30
8	A₁	1494	1349	1.71
9	A₁	1431	1292	0.50
10	A₁	1216	1098	0.96
11	A₁	960	867	0.01
12	A₁	432	390	0.02
13	A₁	184	166	0.05
14	A₂	1177	1062	0.00
15	A₂	1151	1039	0.00
16	A₂	1100	993	0.00
17	A₂	815	736	0.00
18	A₂	379	342	0.00
19	A₂	141	127	0.00
20	B₁	1161	1048	5.24
21	B₁	1111	1003	192.67
22	B₁	948	856	8.06
23	B₁	669	604	41.12
24	B₁	99	90	0.08
25	B₂	3414	3083	1.96
26	B₂	3345	3020	2.64
27	B₂	3325	3002	17.48
28	B₂	3315	2993	0.68
29	B₂	1853	1673	15.17
30	B₂	1641	1482	13.08
31	B₂	1541	1392	1.44
32	B₂	1455	1313	2.18
33	B₂	1327	1199	2.57
34	B₂	1055	953	5.74
35	B₂	755	682	0.84
36	B₂	389	351	13.09

Atom	y (Å)	z (Å)
C1	0.668	0.760
C2	-0.668	0.760
C3	1.552	-0.404
C4	-1.552	-0.404
C5	2.878	-0.318
C6	-2.878	-0.318
H7	1.169	1.713
H8	-1.169	1.713
H9	1.098	-1.378
H10	-1.098	-1.378
H11	3.385	0.630
H12	-3.385	0.630
H13	3.501	-1.191
H14	-3.501	-1.191

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3366	1.4620	2.5075	2.4591	3.7070	1.0761	2.0694	2.1809	2.7734	2.7201	4.0557	3.4398	4.6034
C2	1.3366		2.5075	1.4620	3.7070	2.4591	2.0694	1.0761	2.7734	2.1809	4.0557	2.7201	4.6034	3.4398
C3	1.4620	2.5075		3.1047	1.3289	4.4316	2.1517	3.4477	1.0743	2.8237	2.1045	5.0448	2.1015	5.1142
C4	2.5075	1.4620	3.1047		4.4316	1.3289	3.4477	2.1517	2.8237	1.0743	5.0448	2.1045	5.1142	2.1015
C5	2.4591	3.7070	1.3289	4.4316		5.7568	2.6548	4.5281	2.0719	4.1154	1.0748	6.3350	1.0725	6.4389
C6	3.7070	2.4591	4.4316	1.3289	5.7568		4.5281	2.6548	4.1154	2.0719	6.3350	1.0748	6.4389	1.0725
H7	1.0761	2.0694	2.1517	3.4477	2.6548	4.5281		2.3373	3.0916	3.8330	2.4672	4.6810	3.7248	5.4991
H8	2.0694	1.0761	3.4477	2.1517	4.5281	2.6548	2.3373		3.8330	3.0916	4.6810	2.4672	5.4991	3.7248
H9	2.1809	2.7734	1.0743	2.8237	2.0719	4.1154	3.0916	3.8330		2.1963	3.0433	4.9124	2.4100	4.6029
H10	2.7734	2.1809	2.8237	1.0743	4.1154	2.0719	3.8330	3.0916	2.1963		4.9124	3.0433	4.6029	2.4100
H11	2.7201	4.0557	2.1045	5.0448	1.0748	6.3350	2.4672	4.6810	3.0433	4.9124		6.7706	1.8248	7.1230
H12	4.0557	2.7201	5.0448	2.1045	6.3350	1.0748	4.6810	2.4672	4.9124	3.0433	6.7706		7.1230	1.8248
H13	3.4398	4.6034	2.1015	5.1142	1.0725	6.4389	3.7248	5.4991	2.4100	4.6029	1.8248	7.1230		7.0019
H14	4.6034	3.4398	5.1142	2.1015	6.4389	1.0725	5.4991	3.7248	4.6029	2.4100	7.1230	1.8248	7.0019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.205	C1	C2	H8	117.707
C1	C3	C5	123.482	C1	C3	H9	117.785
C2	C1	C3	127.205	C2	C1	H7	117.707
C2	C4	C6	123.482	C2	C4	H10	117.785
C3	C1	H7	115.088	C3	C5	H11	121.864
C3	C5	H13	121.757	C4	C2	H8	115.088
C4	C6	H12	121.864	C4	C6	H14	121.757
C5	C3	H9	118.732	C6	C4	H10	118.732
H11	C5	H13	116.379	H12	C6	H14	116.379

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

using model chemistry: HF/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	CHELPG
1	C	-0.198	-0.160
2	C	-0.198	-0.160
3	C	-0.126	0.067
4	C	-0.126	0.067
5	C	-0.376	-0.469
6	C	-0.376	-0.469
7	H	0.182	0.116
8	H	0.182	0.116
9	H	0.184	0.089
10	H	0.184	0.089
11	H	0.166	0.190
12	H	0.166	0.190
13	H	0.167	0.166
14	H	0.167	0.166

<r²>	232.526
(<r²>)^1/2	15.249

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

using model chemistry: HF/6-31G

States and conformations

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