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	hartrees
Energy at 0K	-233.314000
Energy at 298.15K	-233.321132
Nuclear repulsion energy	196.520714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3124	26.11
2	A₁	3188	3056	29.43
3	A₁	3178	3046	8.67
4	A₁	3165	3033	2.45
5	A₁	1715	1644	0.01
6	A₁	1646	1577	0.11
7	A₁	1440	1380	0.41
8	A₁	1345	1289	3.75
9	A₁	1291	1238	0.37
10	A₁	1104	1058	1.00
11	A₁	902	865	0.00
12	A₁	392	376	0.02
13	A₁	162	155	0.11
14	A₂	1041	997	0.00
15	A₂	979	938	0.00
16	A₂	926	887	0.00
17	A₂	733	702	0.00
18	A₂	330	317	0.00
19	A₂	153	147	0.00
20	B₁	1028	986	31.67
21	B₁	928	890	91.64
22	B₁	848	812	2.27
23	B₁	604	579	22.63
24	B₁	103	99	0.21
25	B₂	3259	3124	0.09
26	B₂	3177	3045	0.81
27	B₂	3164	3033	10.18
28	B₂	3157	3026	0.05
29	B₂	1704	1633	10.54
30	B₂	1494	1432	7.67
31	B₂	1391	1333	0.02
32	B₂	1306	1251	1.09
33	B₂	1220	1170	3.11
34	B₂	969	929	4.84
35	B₂	688	659	0.18
36	B₂	347	333	11.51

Atom	y (Å)	z (Å)
C1	0.677	0.757
C2	-0.677	0.757
C3	1.550	-0.400
C4	-1.550	-0.400
C5	2.889	-0.318
C6	-2.889	-0.318
H7	1.181	1.722
H8	-1.181	1.722
H9	1.089	-1.386
H10	-1.089	-1.386
H11	3.399	0.642
H12	-3.399	0.642
H13	3.515	-1.205
H14	-3.515	-1.205

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3542	1.4492	2.5096	2.4595	3.7248	1.0894	2.0943	2.1821	2.7769	2.7238	4.0772	3.4500	4.6285
C2	1.3542		2.5096	1.4492	3.7248	2.4595	2.0943	1.0894	2.7769	2.1821	4.0772	2.7238	4.6285	3.4500
C3	1.4492	2.5096		3.0998	1.3418	4.4399	2.1545	3.4590	1.0883	2.8172	2.1225	5.0571	2.1236	5.1287
C4	2.5096	1.4492	3.0998		4.4399	1.3418	3.4590	2.1545	2.8172	1.0883	5.0571	2.1225	5.1287	2.1236
C5	2.4595	3.7248	1.3418	4.4399		5.7785	2.6611	4.5533	2.0930	4.1192	1.0875	6.3607	1.0852	6.4656
C6	3.7248	2.4595	4.4399	1.3418	5.7785		4.5533	2.6611	4.1192	2.0930	6.3607	1.0875	6.4656	1.0852
H7	1.0894	2.0943	2.1545	3.4590	2.6611	4.5533		2.3624	3.1100	3.8494	2.4662	4.7053	3.7438	5.5340
H8	2.0943	1.0894	3.4590	2.1545	4.5533	2.6611	2.3624		3.8494	3.1100	4.7053	2.4662	5.5340	3.7438
H9	2.1821	2.7769	1.0883	2.8172	2.0930	4.1192	3.1100	3.8494		2.1783	3.0740	4.9250	2.4329	4.6080
H10	2.7769	2.1821	2.8172	1.0883	4.1192	2.0930	3.8494	3.1100	2.1783		4.9250	3.0740	4.6080	2.4329
H11	2.7238	4.0772	2.1225	5.0571	1.0875	6.3607	2.4662	4.7053	3.0740	4.9250		6.7970	1.8510	7.1563
H12	4.0772	2.7238	5.0571	2.1225	6.3607	1.0875	4.7053	2.4662	4.9250	3.0740	6.7970		7.1563	1.8510
H13	3.4500	4.6285	2.1236	5.1287	1.0852	6.4656	3.7438	5.5340	2.4329	4.6080	1.8510	7.1563		7.0306
H14	4.6285	3.4500	5.1287	2.1236	6.4656	1.0852	5.5340	3.7438	4.6080	2.4329	7.1563	1.8510	7.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.033	C1	C2	H8	117.565
C1	C3	C5	123.528	C1	C3	H9	117.918
C2	C1	C3	127.033	C2	C1	H7	117.565
C2	C4	C6	123.528	C2	C4	H10	117.918
C3	C1	H7	115.402	C3	C5	H11	121.428
C3	C5	H13	121.727	C4	C2	H8	115.402
C4	C6	H12	121.428	C4	C6	H14	121.727
C5	C3	H9	118.554	C6	C4	H10	118.554
H11	C5	H13	116.845	H12	C6	H14	116.845

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-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
1	C	-0.125
2	C	-0.125
3	C	-0.056
4	C	-0.056
5	C	-0.306
6	C	-0.306
7	H	0.116
8	H	0.116
9	H	0.115
10	H	0.115
11	H	0.126
12	H	0.126
13	H	0.129
14	H	0.129

<r²>	233.160
(<r²>)^1/2	15.270

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

using model chemistry: B3PW91/6-31G**

States and conformations

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