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	hartrees
Energy at 0K	-233.314175
Energy at 298.15K	-233.320582
Nuclear repulsion energy	190.522315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3027	27.50
2	A₁	3162	3008	4.89
3	A₁	3058	2909	12.06
4	A₁	2241	2132	1.23
5	A₁	1509	1436	6.43
6	A₁	1420	1351	4.03
7	A₁	1399	1331	0.45
8	A₁	1141	1086	1.79
9	A₁	1085	1032	1.45
10	A₁	777	739	0.14
11	A₁	477	454	5.67
12	A₁	100	95	1.29
13	A₂	3118	2967	0.00
14	A₂	1494	1421	0.00
15	A₂	1054	1003	0.00
16	A₂	865	823	0.00
17	A₂	592	563	0.00
18	A₂	234	223	0.00
19	A₂	153	146	0.00
20	B₁	3118	2967	35.52
21	B₁	1495	1422	13.56
22	B₁	1053	1002	0.39
23	B₁	716	681	43.35
24	B₁	247	235	1.38
25	B₁	134	127	2.38
26	B₂	3181	3027	10.11
27	B₂	3162	3009	0.32
28	B₂	3057	2909	63.80
29	B₂	1755	1670	2.48
30	B₂	1496	1423	12.73
31	B₂	1415	1346	8.19
32	B₂	1293	1230	22.47
33	B₂	1114	1060	1.01
34	B₂	952	905	43.06
35	B₂	578	550	3.44
36	B₂	226	215	0.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.207	1.633
H2	0.879	3.465	0.744
H3	-0.879	3.465	0.744
H4	0.000	-2.207	1.633
H5	0.879	-3.465	0.744
H6	-0.879	-3.465	0.744
C7	0.000	2.811	0.726
C8	0.000	-2.811	0.726
H9	0.000	2.469	-1.462
H10	0.000	-2.469	-1.462
C11	0.000	-0.635	-0.501
C12	0.000	0.635	-0.501
C13	0.000	1.953	-0.502
C14	0.000	-1.953	-0.502

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7740	1.7740	4.4139	5.8081	5.8081	1.0904	5.0998	3.1064	5.6073	3.5537	2.6507	2.1504	4.6762
H2	1.7740		1.7583	5.8081	6.9297	7.1493	1.0955	6.3376	2.5748	6.3908	4.3735	3.2141	2.1470	5.6284
H3	1.7740	1.7583		5.8081	7.1493	6.9297	1.0955	6.3376	2.5748	6.3908	4.3735	3.2141	2.1470	5.6284
H4	4.4139	5.8081	5.8081		1.7740	1.7740	5.0998	1.0904	5.6073	3.1064	2.6507	3.5537	4.6762	2.1504
H5	5.8081	6.9297	7.1493	1.7740		1.7583	6.3376	1.0955	6.3908	2.5748	3.2141	4.3735	5.6284	2.1470
H6	5.8081	7.1493	6.9297	1.7740	1.7583		6.3376	1.0955	6.3908	2.5748	3.2141	4.3735	5.6284	2.1470
C7	1.0904	1.0955	1.0955	5.0998	6.3376	6.3376		5.6229	2.2146	5.7154	3.6579	2.4985	1.4982	4.9203
C8	5.0998	6.3376	6.3376	1.0904	1.0955	1.0955	5.6229		5.7154	2.2146	2.4985	3.6579	4.9203	1.4982
H9	3.1064	2.5748	2.5748	5.6073	6.3908	6.3908	2.2146	5.7154		4.9371	3.2488	2.0706	1.0896	4.5247
H10	5.6073	6.3908	6.3908	3.1064	2.5748	2.5748	5.7154	2.2146	4.9371		2.0706	3.2488	4.5247	1.0896
C11	3.5537	4.3735	4.3735	2.6507	3.2141	3.2141	3.6579	2.4985	3.2488	2.0706		1.2694	2.5879	1.3184
C12	2.6507	3.2141	3.2141	3.5537	4.3735	4.3735	2.4985	3.6579	2.0706	3.2488	1.2694		1.3184	2.5879
C13	2.1504	2.1470	2.1470	4.6762	5.6284	5.6284	1.4982	4.9203	1.0896	4.5247	2.5879	1.3184		3.9063
C14	4.6762	5.6284	5.6284	2.1504	2.1470	2.1470	4.9203	1.4982	4.5247	1.0896	1.3184	2.5879	3.9063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.500	H1	C7	H3	108.500
H1	C7	C13	111.379	H2	C7	H3	106.738
H2	C7	C13	110.784	H3	C7	C13	110.784
H4	C8	H5	108.500	H4	C8	H6	108.500
H4	C8	C14	111.379	H5	C8	H6	106.738
H5	C8	C14	110.784	H6	C8	C14	110.784
C7	C13	H9	116.814	C7	C13	C12	124.893
C8	C14	H10	116.814	C8	C14	C11	124.893
H9	C13	C12	118.293	H10	C14	C11	118.293
C11	C12	C13	179.940	C12	C11	C14	179.940

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

using model chemistry: mPW1PW91/6-31G**

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
1	H	0.149
2	H	0.149
3	H	0.149
4	H	0.149
5	H	0.149
6	H	0.149
7	C	-0.416
8	C	-0.416
9	H	0.148
10	H	0.148
11	C	0.157
12	C	0.157
13	C	-0.336
14	C	-0.336

<r²>	263.968
(<r²>)^1/2	16.247

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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