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	hartrees
Energy at 0K	-231.833156
Energy at 298.15K	-231.840674
Nuclear repulsion energy	197.753145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3061	40.68
2	A₁	3341	3025	11.74
3	A₁	3319	3005	20.02
4	A₁	3293	2982	1.36
5	A₁	1884	1706	0.02
6	A₁	1780	1612	0.11
7	A₁	1553	1406	0.69
8	A₁	1454	1317	1.70
9	A₁	1383	1252	0.38
10	A₁	1174	1063	0.11
11	A₁	939	850	0.12
12	A₁	418	379	0.11
13	A₁	180	163	0.15
14	A₂	1150	1041	0.00
15	A₂	1105	1001	0.00
16	A₂	1065	964	0.00
17	A₂	807	730	0.00
18	A₂	371	336	0.00
19	A₂	145	132	0.00
20	B₁	1134	1027	18.86
21	B₁	1069	968	92.64
22	B₁	934	845	4.19
23	B₁	659	597	24.06
24	B₁	100	90	0.10
25	B₂	3379	3059	0.40
26	B₂	3322	3008	0.73
27	B₂	3297	2985	9.71
28	B₂	3290	2979	7.04
29	B₂	1844	1669	12.51
30	B₂	1602	1451	12.42
31	B₂	1497	1356	1.07
32	B₂	1412	1279	4.37
33	B₂	1289	1167	1.64
34	B₂	1022	925	5.04
35	B₂	727	658	0.75
36	B₂	374	339	15.67

Atom	y (Å)	z (Å)
C1	0.664	0.758
C2	-0.664	0.758
C3	1.552	-0.407
C4	-1.552	-0.407
C5	2.869	-0.314
C6	-2.869	-0.314
H7	1.165	1.712
H8	-1.165	1.712
H9	1.101	-1.384
H10	-1.101	-1.384
H11	3.369	0.640
H12	-3.369	0.640
H13	3.496	-1.187
H14	-3.496	-1.187

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3280	1.4643	2.5032	2.4515	3.6919	1.0779	2.0632	2.1856	2.7752	2.7075	4.0347	3.4354	4.5920
C2	1.3280		2.5032	1.4643	3.6919	2.4515	2.0632	1.0779	2.7752	2.1856	4.0347	2.7075	4.5920	3.4354
C3	1.4643	2.5032		3.1035	1.3205	4.4217	2.1538	3.4455	1.0759	2.8270	2.0971	5.0308	2.0948	5.1076
C4	2.5032	1.4643	3.1035		4.4217	1.3205	3.4455	2.1538	2.8270	1.0759	5.0308	2.0971	5.1076	2.0948
C5	2.4515	3.6919	1.3205	4.4217		5.7379	2.6469	4.5142	2.0665	4.1117	1.0768	6.3104	1.0750	6.4245
C6	3.6919	2.4515	4.4217	1.3205	5.7379		4.5142	2.6469	4.1117	2.0665	6.3104	1.0768	6.4245	1.0750
H7	1.0779	2.0632	2.1538	3.4455	2.6469	4.5142		2.3305	3.0964	3.8367	2.4507	4.6592	3.7197	5.4891
H8	2.0632	1.0779	3.4455	2.1538	4.5142	2.6469	2.3305		3.8367	3.0964	4.6592	2.4507	5.4891	3.7197
H9	2.1856	2.7752	1.0759	2.8270	2.0665	4.1117	3.0964	3.8367		2.2021	3.0395	4.9068	2.4029	4.6012
H10	2.7752	2.1856	2.8270	1.0759	4.1117	2.0665	3.8367	3.0964	2.2021		4.9068	3.0395	4.6012	2.4029
H11	2.7075	4.0347	2.0971	5.0308	1.0768	6.3104	2.4507	4.6592	3.0395	4.9068		6.7379	1.8313	7.1038
H12	4.0347	2.7075	5.0308	2.0971	6.3104	1.0768	4.6592	2.4507	4.9068	3.0395	6.7379		7.1038	1.8313
H13	3.4354	4.5920	2.0948	5.1076	1.0750	6.4245	3.7197	5.4891	2.4029	4.6012	1.8313	7.1038		6.9918
H14	4.5920	3.4354	5.1076	2.0948	6.4245	1.0750	5.4891	3.7197	4.6012	2.4029	7.1038	1.8313	6.9918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.319	C1	C2	H8	117.711
C1	C3	C5	123.279	C1	C3	H9	117.914
C2	C1	C3	127.319	C2	C1	H7	117.711
C2	C4	C6	123.279	C2	C4	H10	117.914
C3	C1	H7	114.969	C3	C5	H11	121.709
C3	C5	H13	121.638	C4	C2	H8	114.969
C4	C6	H12	121.709	C4	C6	H14	121.638
C5	C3	H9	118.807	C6	C4	H10	118.807
H11	C5	H13	116.653	H12	C6	H14	116.653

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

using model chemistry: HF/6-31G(2df,p)

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	-0.129
2	C	-0.129
3	C	-0.073
4	C	-0.073
5	C	-0.374
6	C	-0.374
7	H	0.138
8	H	0.138
9	H	0.140
10	H	0.140
11	H	0.146
12	H	0.146
13	H	0.151
14	H	0.151

<r²>	231.124
(<r²>)^1/2	15.203

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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