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	hartrees
Energy at 0K	-233.226503
Energy at 298.15K	-233.218796
HF Energy	-233.414840
Nuclear repulsion energy	196.665259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3122	24.92
2	A₁	3169	3058	23.49
3	A₁	3155	3045	12.38
4	A₁	3146	3036	1.24
5	A₁	1694	1635	0.00
6	A₁	1632	1574	0.05
7	A₁	1439	1389	0.43
8	A₁	1344	1297	3.41
9	A₁	1291	1246	0.52
10	A₁	1098	1060	0.36
11	A₁	893	861	0.08
12	A₁	393	379	0.06
13	A₁	163	157	0.15
14	A₂	1049	1012	0.00
15	A₂	988	953	0.00
16	A₂	933	900	0.00
17	A₂	740	714	0.00
18	A₂	336	324	0.00
19	A₂	156	151	0.00
20	B₁	1037	1000	22.87
21	B₁	936	903	68.87
22	B₁	858	828	1.58
23	B₁	613	591	17.02
24	B₁	105	102	0.14
25	B₂	3235	3121	0.01
26	B₂	3156	3045	0.72
27	B₂	3146	3036	8.82
28	B₂	3133	3024	0.05
29	B₂	1685	1626	9.47
30	B₂	1489	1437	7.14
31	B₂	1391	1342	0.00
32	B₂	1307	1262	1.04
33	B₂	1212	1169	3.21
34	B₂	965	931	4.07
35	B₂	688	664	0.08
36	B₂	347	335	11.46

Atom	y (Å)	z (Å)
C1	0.675	0.754
C2	-0.675	0.754
C3	1.553	-0.399
C4	-1.553	-0.399
C5	2.889	-0.317
C6	-2.889	-0.317
H7	1.180	1.719
H8	-1.180	1.719
H9	1.092	-1.384
H10	-1.092	-1.384
H11	3.398	0.642
H12	-3.398	0.642
H13	3.517	-1.201
H14	-3.517	-1.201

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3508	1.4493	2.5091	2.4595	3.7222	1.0885	2.0911	2.1781	2.7737	2.7251	4.0752	3.4493	4.6260
C2	1.3508		2.5091	1.4493	3.7222	2.4595	2.0911	1.0885	2.7737	2.1781	4.0752	2.7251	4.6260	3.4493
C3	1.4493	2.5091		3.1056	1.3390	4.4428	2.1506	3.4575	1.0871	2.8217	2.1191	5.0594	2.1216	5.1330
C4	2.5091	1.4493	3.1056		4.4428	1.3390	3.4575	2.1506	2.8217	1.0871	5.0594	2.1191	5.1330	2.1216
C5	2.4595	3.7222	1.3390	4.4428		5.7785	2.6583	4.5501	2.0902	4.1213	1.0863	6.3603	1.0839	6.4671
C6	3.7222	2.4595	4.4428	1.3390	5.7785		4.5501	2.6583	4.1213	2.0902	6.3603	1.0863	6.4671	1.0839
H7	1.0885	2.0911	2.1506	3.4575	2.6583	4.5501		2.3600	3.1037	3.8452	2.4655	4.7030	3.7397	5.5305
H8	2.0911	1.0885	3.4575	2.1506	4.5501	2.6583	2.3600		3.8452	3.1037	4.7030	2.4655	5.5305	3.7397
H9	2.1781	2.7737	1.0871	2.8217	2.0902	4.1213	3.1037	3.8452		2.1833	3.0701	4.9259	2.4325	4.6125
H10	2.7737	2.1781	2.8217	1.0871	4.1213	2.0902	3.8452	3.1037	2.1833		4.9259	3.0701	4.6125	2.4325
H11	2.7251	4.0752	2.1191	5.0594	1.0863	6.3603	2.4655	4.7030	3.0701	4.9259		6.7964	1.8470	7.1568
H12	4.0752	2.7251	5.0594	2.1191	6.3603	1.0863	4.7030	2.4655	4.9259	3.0701	6.7964		7.1568	1.8470
H13	3.4493	4.6260	2.1216	5.1330	1.0839	6.4671	3.7397	5.5305	2.4325	4.6125	1.8470	7.1568		7.0345
H14	4.6260	3.4493	5.1330	2.1216	6.4671	1.0839	5.5305	3.7397	4.6125	2.4325	7.1568	1.8470	7.0345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.242	C1	C2	H8	118.050
C1	C3	C5	123.564	C1	C3	H9	117.400
C2	C1	C3	127.242	C2	C1	H7	118.050
C2	C4	C6	123.564	C2	C4	H10	117.400
C3	C1	H7	114.708	C3	C5	H11	121.664
C3	C5	H13	121.869	C4	C2	H8	114.708
C4	C6	H12	121.664	C4	C6	H14	121.869
C5	C3	H9	119.036	C6	C4	H10	119.036
H11	C5	H13	116.468	H12	C6	H14	116.468

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

using model chemistry: G4

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	-0.070
2	C	-0.070
3	C	-0.006
4	C	-0.006
5	C	-0.326
6	C	-0.326
7	H	0.089
8	H	0.089
9	H	0.091
10	H	0.091
11	H	0.108
12	H	0.108
13	H	0.115
14	H	0.115

<r²>	233.380
(<r²>)^1/2	15.277

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

using model chemistry: G4

States and conformations

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