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	hartrees
Energy at 0K	-233.277566
Energy at 298.15K	-233.283933
Nuclear repulsion energy	190.152303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3025	32.13
2	A₁	3142	3006	6.18
3	A₁	3042	2911	12.30
4	A₁	2224	2128	1.11
5	A₁	1518	1452	6.30
6	A₁	1427	1365	4.27
7	A₁	1403	1342	0.11
8	A₁	1138	1089	1.89
9	A₁	1088	1041	1.12
10	A₁	773	740	0.14
11	A₁	475	454	5.42
12	A₁	99	95	1.28
13	A₂	3097	2962	0.00
14	A₂	1503	1438	0.00
15	A₂	1057	1011	0.00
16	A₂	860	823	0.00
17	A₂	597	571	0.00
18	A₂	232	222	0.00
19	A₂	149	143	0.00
20	B₁	3097	2963	39.89
21	B₁	1504	1439	13.77
22	B₁	1054	1009	0.28
23	B₁	711	680	44.35
24	B₁	248	237	1.36
25	B₁	130	124	2.31
26	B₂	3162	3025	12.05
27	B₂	3143	3007	1.19
28	B₂	3042	2910	70.10
29	B₂	1741	1666	2.83
30	B₂	1506	1441	12.76
31	B₂	1424	1362	8.99
32	B₂	1299	1243	22.44
33	B₂	1113	1065	1.85
34	B₂	949	908	41.29
35	B₂	576	551	3.24
36	B₂	227	217	0.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.214	1.638
H2	0.881	3.473	0.743
H3	-0.881	3.473	0.743
H4	0.000	-2.214	1.638
H5	0.881	-3.473	0.743
H6	-0.881	-3.473	0.743
C7	0.000	2.818	0.727
C8	0.000	-2.818	0.727
H9	0.000	2.476	-1.463
H10	0.000	-2.476	-1.463
C11	0.000	-0.635	-0.501
C12	0.000	0.635	-0.501
C13	0.000	1.956	-0.502
C14	0.000	-1.956	-0.502

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7782	1.7782	4.4283	5.8243	5.8243	1.0931	5.1138	3.1118	5.6221	3.5631	2.6588	2.1559	4.6874
H2	1.7782		1.7626	5.8243	6.9463	7.1664	1.0984	6.3524	2.5768	6.4056	4.3824	3.2217	2.1518	5.6396
H3	1.7782	1.7626		5.8243	7.1664	6.9463	1.0984	6.3524	2.5768	6.4056	4.3824	3.2217	2.1518	5.6396
H4	4.4283	5.8243	5.8243		1.7782	1.7782	5.1138	1.0931	5.6221	3.1118	2.6588	3.5631	4.6874	2.1559
H5	5.8243	6.9463	7.1664	1.7782		1.7626	6.3524	1.0984	6.4056	2.5768	3.2217	4.3824	5.6396	2.1518
H6	5.8243	7.1664	6.9463	1.7782	1.7626		6.3524	1.0984	6.4056	2.5768	3.2217	4.3824	5.6396	2.1518
C7	1.0931	1.0984	1.0984	5.1138	6.3524	6.3524		5.6355	2.2162	5.7283	3.6649	2.5043	1.5011	4.9296
C8	5.1138	6.3524	6.3524	1.0931	1.0984	1.0984	5.6355		5.7283	2.2162	2.5043	3.6649	4.9296	1.5011
H9	3.1118	2.5768	2.5768	5.6221	6.4056	6.4056	2.2162	5.7283		4.9511	3.2560	2.0763	1.0919	4.5345
H10	5.6221	6.4056	6.4056	3.1118	2.5768	2.5768	5.7283	2.2162	4.9511		2.0763	3.2560	4.5345	1.0919
C11	3.5631	4.3824	4.3824	2.6588	3.2217	3.2217	3.6649	2.5043	3.2560	2.0763		1.2706	2.5914	1.3208
C12	2.6588	3.2217	3.2217	3.5631	4.3824	4.3824	2.5043	3.6649	2.0763	3.2560	1.2706		1.3208	2.5914
C13	2.1559	2.1518	2.1518	4.6874	5.6396	5.6396	1.5011	4.9296	1.0919	4.5345	2.5914	1.3208		3.9122
C14	4.6874	5.6396	5.6396	2.1559	2.1518	2.1518	4.9296	1.5011	4.5345	1.0919	1.3208	2.5914	3.9122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.469	H1	C7	H3	108.469
H1	C7	C13	111.446	H2	C7	H3	106.709
H2	C7	C13	110.794	H3	C7	C13	110.794
H4	C8	H5	108.469	H4	C8	H6	108.469
H4	C8	C14	111.446	H5	C8	H6	106.709
H5	C8	C14	110.794	H6	C8	C14	110.794
C7	C13	H9	116.562	C7	C13	C12	124.987
C8	C14	H10	116.562	C8	C14	C11	124.987
H9	C13	C12	118.451	H10	C14	C11	118.451
C11	C12	C13	179.954	C12	C11	C14	179.954

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.189	0.097
2	H	0.184	0.069
3	H	0.184	0.069
4	H	0.189	0.097
5	H	0.184	0.069
6	H	0.184	0.069
7	C	-0.539	-0.186
8	C	-0.539	-0.186
9	H	0.183	0.108
10	H	0.183	0.108
11	C	0.186	-0.101
12	C	0.186	-0.101
13	C	-0.388	-0.056
14	C	-0.388	-0.056

	x	y	z	Total
	0.000	0.000	0.382	0.382
CHELPG
AIM
ESP	0.003	0.000	0.453	0.453

<r²>	265.007
(<r²>)^1/2	16.279

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

using model chemistry: B3PW91/6-31G*

States and conformations

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