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	hartrees
Energy at 0K	-233.391476
Energy at 298.15K	-233.397835
Nuclear repulsion energy	189.766979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3025	37.05
2	A₁	3122	3010	0.10
3	A₁	3024	2915	14.26
4	A₁	2195	2116	2.80
5	A₁	1498	1445	8.21
6	A₁	1411	1360	4.96
7	A₁	1389	1339	0.10
8	A₁	1121	1080	2.68
9	A₁	1079	1041	0.76
10	A₁	766	739	0.34
11	A₁	472	455	7.51
12	A₁	99	95	2.11
13	A₂	3071	2961	0.00
14	A₂	1483	1430	0.00
15	A₂	1050	1013	0.00
16	A₂	855	824	0.00
17	A₂	593	572	0.00
18	A₂	232	224	0.00
19	A₂	144	139	0.00
20	B₁	3072	2962	36.97
21	B₁	1484	1431	14.82
22	B₁	1048	1011	1.97
23	B₁	711	686	45.58
24	B₁	246	237	4.00
25	B₁	127	123	3.18
26	B₂	3138	3025	12.25
27	B₂	3123	3011	0.01
28	B₂	3023	2915	74.85
29	B₂	1716	1655	1.22
30	B₂	1486	1433	18.53
31	B₂	1409	1358	7.35
32	B₂	1289	1243	22.76
33	B₂	1100	1060	0.54
34	B₂	935	901	42.01
35	B₂	573	552	3.40
36	B₂	228	220	0.54

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.233	1.640
H2	0.881	3.485	0.737
H3	-0.881	3.485	0.737
H4	0.000	-2.233	1.640
H5	0.881	-3.485	0.737
H6	-0.881	-3.485	0.737
C7	0.000	2.831	0.726
C8	0.000	-2.831	0.726
H9	0.000	2.472	-1.466
H10	0.000	-2.472	-1.466
C11	0.000	-0.636	-0.497
C12	0.000	0.636	-0.497
C13	0.000	1.959	-0.503
C14	0.000	-1.959	-0.503

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7777	1.7777	4.4658	5.8557	5.8557	1.0927	5.1458	3.1157	5.6378	3.5777	2.6680	2.1605	4.7082
H2	1.7777		1.7626	5.8557	6.9704	7.1898	1.0977	6.3774	2.5807	6.4124	4.3916	3.2277	2.1549	5.6531
H3	1.7777	1.7626		5.8557	7.1898	6.9704	1.0977	6.3774	2.5807	6.4124	4.3916	3.2277	2.1549	5.6531
H4	4.4658	5.8557	5.8557		1.7777	1.7777	5.1458	1.0927	5.6378	3.1157	2.6680	3.5777	4.7082	2.1605
H5	5.8557	6.9704	7.1898	1.7777		1.7626	6.3774	1.0977	6.4124	2.5807	3.2277	4.3916	5.6531	2.1549
H6	5.8557	7.1898	6.9704	1.7777	1.7626		6.3774	1.0977	6.4124	2.5807	3.2277	4.3916	5.6531	2.1549
C7	1.0927	1.0977	1.0977	5.1458	6.3774	6.3774		5.6619	2.2213	5.7379	3.6764	2.5125	1.5064	4.9453
C8	5.1458	6.3774	6.3774	1.0927	1.0977	1.0977	5.6619		5.7379	2.2213	2.5125	3.6764	4.9453	1.5064
H9	3.1157	2.5807	2.5807	5.6378	6.4124	6.4124	2.2213	5.7379		4.9435	3.2555	2.0757	1.0913	4.5345
H10	5.6378	6.4124	6.4124	3.1157	2.5807	2.5807	5.7379	2.2213	4.9435		2.0757	3.2555	4.5345	1.0913
C11	3.5777	4.3916	4.3916	2.6680	3.2277	3.2277	3.6764	2.5125	3.2555	2.0757		1.2723	2.5954	1.3231
C12	2.6680	3.2277	3.2277	3.5777	4.3916	4.3916	2.5125	3.6764	2.0757	3.2555	1.2723		1.3231	2.5954
C13	2.1605	2.1549	2.1549	4.7082	5.6531	5.6531	1.5064	4.9453	1.0913	4.5345	2.5954	1.3231		3.9185
C14	4.7082	5.6531	5.6531	2.1605	2.1549	2.1549	4.9453	1.5064	4.5345	1.0913	1.3231	2.5954	3.9185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.505	H1	C7	H3	108.505
H1	C7	C13	111.461	H2	C7	H3	106.811
H2	C7	C13	110.703	H3	C7	C13	110.703
H4	C8	H5	108.505	H4	C8	H6	108.505
H4	C8	C14	111.461	H5	C8	H6	106.811
H5	C8	C14	110.703	H6	C8	C14	110.703
C7	C13	H9	116.634	C7	C13	C12	125.111
C8	C14	H10	116.634	C8	C14	C11	125.111
H9	C13	C12	118.255	H10	C14	C11	118.255
C11	C12	C13	179.756	C12	C11	C14	179.756

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

using model chemistry: B3LYP/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	ESP
1	H	0.161	0.064
2	H	0.160	0.037
3	H	0.160	0.037
4	H	0.161	0.064
5	H	0.160	0.037
6	H	0.160	0.037
7	C	-0.597	-0.063
8	C	-0.597	-0.063
9	H	0.152	0.105
10	H	0.152	0.105
11	C	0.130	-0.098
12	C	0.130	-0.098
13	C	-0.165	-0.082
14	C	-0.165	-0.082

	x	y	z	Total
	0.000	0.000	0.433	0.433
CHELPG
AIM
ESP	-0.001	0.000	0.477	0.477

<r²>	267.333
(<r²>)^1/2	16.350

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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