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	hartrees
Energy at 0K	-231.897408
Energy at 298.15K	-231.904938
HF Energy	-231.897408
Nuclear repulsion energy	197.980523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3056	36.59
2	A₁	3335	3023	8.08
3	A₁	3314	3004	16.10
4	A₁	3284	2977	1.43
5	A₁	1867	1692	0.01
6	A₁	1762	1597	0.59
7	A₁	1552	1407	0.92
8	A₁	1456	1319	2.07
9	A₁	1382	1253	0.34
10	A₁	1180	1070	0.05
11	A₁	942	854	0.20
12	A₁	420	381	0.07
13	A₁	180	163	0.13
14	A₂	1144	1037	0.00
15	A₂	1105	1002	0.00
16	A₂	1064	964	0.00
17	A₂	803	727	0.00
18	A₂	372	337	0.00
19	A₂	146	133	0.00
20	B₁	1128	1022	19.62
21	B₁	1069	969	126.84
22	B₁	927	841	4.60
23	B₁	657	595	37.08
24	B₁	100	91	0.30
25	B₂	3370	3054	0.28
26	B₂	3316	3005	0.18
27	B₂	3291	2983	5.29
28	B₂	3283	2975	11.16
29	B₂	1826	1655	25.33
30	B₂	1605	1455	14.25
31	B₂	1499	1359	1.13
32	B₂	1415	1283	2.46
33	B₂	1293	1172	1.74
34	B₂	1025	929	5.25
35	B₂	728	660	0.67
36	B₂	377	342	16.36

Atom	y (Å)	z (Å)
C1	0.663	0.761
C2	-0.663	0.761
C3	1.544	-0.406
C4	-1.544	-0.406
C5	2.861	-0.317
C6	-2.861	-0.317
H7	1.163	1.714
H8	-1.163	1.714
H9	1.092	-1.380
H10	-1.092	-1.380
H11	3.362	0.633
H12	-3.362	0.633
H13	3.481	-1.192
H14	-3.481	-1.192

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3268	1.4622	2.4969	2.4475	3.6853	1.0754	2.0595	2.1840	2.7692	2.7017	4.0275	3.4285	4.5816
C2	1.3268		2.4969	1.4622	3.6853	2.4475	2.0595	1.0754	2.7692	2.1840	4.0275	2.7017	4.5816	3.4285
C3	1.4622	2.4969		3.0876	1.3198	4.4053	2.1539	3.4378	1.0736	2.8104	2.0945	5.0148	2.0905	5.0858
C4	2.4969	1.4622	3.0876		4.4053	1.3198	3.4378	2.1539	2.8104	1.0736	5.0148	2.0945	5.0858	2.0905
C5	2.4475	3.6853	1.3198	4.4053		5.7212	2.6472	4.5066	2.0632	4.0934	1.0747	6.2948	1.0728	6.4016
C6	3.6853	2.4475	4.4053	1.3198	5.7212		4.5066	2.6472	4.0934	2.0632	6.2948	1.0747	6.4016	1.0728
H7	1.0754	2.0595	2.1539	3.4378	2.6472	4.5066		2.3251	3.0947	3.8285	2.4505	4.6518	3.7175	5.4778
H8	2.0595	1.0754	3.4378	2.1539	4.5066	2.6472	2.3251		3.8285	3.0947	4.6518	2.4505	5.4778	3.7175
H9	2.1840	2.7692	1.0736	2.8104	2.0632	4.0934	3.0947	3.8285		2.1847	3.0342	4.8885	2.3959	4.5771
H10	2.7692	2.1840	2.8104	1.0736	4.0934	2.0632	3.8285	3.0947	2.1847		4.8885	3.0342	4.5771	2.3959
H11	2.7017	4.0275	2.0945	5.0148	1.0747	6.2948	2.4505	4.6518	3.0342	4.8885		6.7241	1.8297	7.0823
H12	4.0275	2.7017	5.0148	2.0945	6.2948	1.0747	4.6518	2.4505	4.8885	3.0342	6.7241		7.0823	1.8297
H13	3.4285	4.5816	2.0905	5.0858	1.0728	6.4016	3.7175	5.4778	2.3959	4.5771	1.8297	7.0823		6.9617
H14	4.5816	3.4285	5.0858	2.0905	6.4016	1.0728	5.4778	3.7175	4.5771	2.3959	7.0823	1.8297	6.9617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.022	C1	C2	H8	117.655
C1	C3	C5	123.150	C1	C3	H9	118.111
C2	C1	C3	127.022	C2	C1	H7	117.655
C2	C4	C6	123.150	C2	C4	H10	118.111
C3	C1	H7	115.323	C3	C5	H11	121.685
C3	C5	H13	121.450	C4	C2	H8	115.323
C4	C6	H12	121.685	C4	C6	H14	121.450
C5	C3	H9	118.738	C6	C4	H10	118.738
H11	C5	H13	116.865	H12	C6	H14	116.865

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

using model chemistry: HF/Def2TZVPP

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	-0.025
2	C	-0.025
3	C	-0.100
4	C	-0.100
5	C	-0.137
6	C	-0.137
7	H	0.069
8	H	0.069
9	H	0.062
10	H	0.062
11	H	0.057
12	H	0.057
13	H	0.075
14	H	0.075

<r²>	230.943
(<r²>)^1/2	15.197

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

using model chemistry: HF/Def2TZVPP

States and conformations

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