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	hartrees
Energy at 0K	-233.128792
Energy at 298.15K	-233.134966
Nuclear repulsion energy	189.842760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	3042	24.80
2	A₁	3037	3016	5.95
3	A₁	2950	2930	11.39
4	A₁	2137	2122	2.21
5	A₁	1442	1432	7.05
6	A₁	1348	1339	6.48
7	A₁	1338	1328	0.21
8	A₁	1096	1088	2.01
9	A₁	1042	1035	1.00
10	A₁	745	740	0.31
11	A₁	459	455	6.59
12	A₁	93	93	1.68
13	A₂	2995	2974	0.00
14	A₂	1424	1415	0.00
15	A₂	1006	999	0.00
16	A₂	818	812	0.00
17	A₂	539	535	0.00
18	A₂	226	225	0.00
19	A₂	145	144	0.00
20	B₁	2995	2975	29.15
21	B₁	1425	1416	12.30
22	B₁	1003	996	0.68
23	B₁	679	675	40.10
24	B₁	232	230	2.54
25	B₁	125	125	3.00
26	B₂	3063	3042	7.96
27	B₂	3038	3017	1.25
28	B₂	2950	2930	59.38
29	B₂	1667	1655	2.52
30	B₂	1428	1418	21.60
31	B₂	1347	1338	4.61
32	B₂	1242	1233	20.65
33	B₂	1066	1059	0.05
34	B₂	914	908	50.54
35	B₂	545	541	3.58
36	B₂	210	209	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.217	1.642
H2	0.883	3.481	0.743
H3	-0.883	3.481	0.743
H4	0.000	-2.217	1.642
H5	0.883	-3.481	0.743
H6	-0.883	-3.481	0.743
C7	0.000	2.821	0.727
C8	0.000	-2.821	0.727
H9	0.000	2.479	-1.468
H10	0.000	-2.479	-1.468
C11	0.000	-0.635	-0.502
C12	0.000	0.635	-0.502
C13	0.000	1.960	-0.502
C14	0.000	-1.960	-0.502

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7846	1.7846	4.4344	5.8357	5.8357	1.0963	5.1210	3.1204	5.6321	3.5679	2.6643	2.1592	4.6949
H2	1.7846		1.7659	5.8357	6.9616	7.1821	1.1021	6.3638	2.5825	6.4172	4.3895	3.2291	2.1547	5.6505
H3	1.7846	1.7659		5.8357	7.1821	6.9616	1.1021	6.3638	2.5825	6.4172	4.3895	3.2291	2.1547	5.6505
H4	4.4344	5.8357	5.8357		1.7846	1.7846	5.1210	1.0963	5.6321	3.1204	2.6643	3.5679	4.6949	2.1592
H5	5.8357	6.9616	7.1821	1.7846		1.7659	6.3638	1.1021	6.4172	2.5825	3.2291	4.3895	5.6505	2.1547
H6	5.8357	7.1821	6.9616	1.7846	1.7659		6.3638	1.1021	6.4172	2.5825	3.2291	4.3895	5.6505	2.1547
C7	1.0963	1.1021	1.1021	5.1210	6.3638	6.3638		5.6429	2.2212	5.7366	3.6684	2.5082	1.5010	4.9366
C8	5.1210	6.3638	6.3638	1.0963	1.1021	1.1021	5.6429		5.7366	2.2212	2.5082	3.6684	4.9366	1.5010
H9	3.1204	2.5825	2.5825	5.6321	6.4172	6.4172	2.2212	5.7366		4.9575	3.2600	2.0814	1.0962	4.5423
H10	5.6321	6.4172	6.4172	3.1204	2.5825	2.5825	5.7366	2.2212	4.9575		2.0814	3.2600	4.5423	1.0962
C11	3.5679	4.3895	4.3895	2.6643	3.2291	3.2291	3.6684	2.5082	3.2600	2.0814		1.2699	2.5947	1.3247
C12	2.6643	3.2291	3.2291	3.5679	4.3895	4.3895	2.5082	3.6684	2.0814	3.2600	1.2699		1.3247	2.5947
C13	2.1592	2.1547	2.1547	4.6949	5.6505	5.6505	1.5010	4.9366	1.0962	4.5423	2.5947	1.3247		3.9194
C14	4.6949	5.6505	5.6505	2.1592	2.1547	2.1547	4.9366	1.5010	4.5423	1.0962	1.3247	2.5947	3.9194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.536	H1	C7	H3	108.536
H1	C7	C13	111.516	H2	C7	H3	106.483
H2	C7	C13	110.799	H3	C7	C13	110.799
H4	C8	H5	108.536	H4	C8	H6	108.536
H4	C8	C14	111.516	H5	C8	H6	106.483
H5	C8	C14	110.799	H6	C8	C14	110.799
C7	C13	H9	116.705	C7	C13	C12	125.029
C8	C14	H10	116.705	C8	C14	C11	125.029
H9	C13	C12	118.266	H10	C14	C11	118.266
C11	C12	C13	179.992	C12	C11	C14	179.992

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)

using model chemistry: PBEPBE/cc-pVTZ

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	H	0.102
2	H	0.103
3	H	0.103
4	H	0.102
5	H	0.103
6	H	0.103
7	C	-0.249
8	C	-0.249
9	H	0.111
10	H	0.111
11	C	0.074
12	C	0.074
13	C	-0.243
14	C	-0.243

<r²>	266.366
(<r²>)^1/2	16.321

All results from a given calculation for C6H8 ((Z)-hexa-2,3,4-triene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)