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	hartrees
Energy at 0K	-233.359828
Energy at 298.15K	-233.367074
Nuclear repulsion energy	196.481877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3133	20.77
2	A₁	3203	3070	18.64
3	A₁	3191	3058	7.14
4	A₁	3168	3036	2.18
5	A₁	1715	1644	0.02
6	A₁	1641	1572	0.81
7	A₁	1428	1369	0.76
8	A₁	1337	1281	4.36
9	A₁	1282	1228	0.43
10	A₁	1098	1053	0.41
11	A₁	903	865	0.18
12	A₁	395	378	0.03
13	A₁	163	156	0.15
14	A₂	1048	1004	0.00
15	A₂	999	957	0.00
16	A₂	947	908	0.00
17	A₂	739	708	0.00
18	A₂	338	324	0.00
19	A₂	174	167	0.00
20	B₁	1027	984	31.01
21	B₁	950	911	98.19
22	B₁	852	816	2.23
23	B₁	607	581	30.15
24	B₁	106	102	0.46
25	B₂	3269	3133	0.00
26	B₂	3192	3059	0.12
27	B₂	3172	3040	3.02
28	B₂	3167	3035	6.46
29	B₂	1699	1628	22.03
30	B₂	1484	1422	9.84
31	B₂	1380	1323	0.15
32	B₂	1303	1248	0.50
33	B₂	1216	1165	2.88
34	B₂	966	925	4.91
35	B₂	688	659	0.12
36	B₂	349	335	12.76

Atom	y (Å)	z (Å)
C1	0.677	0.761
C2	-0.677	0.761
C3	1.544	-0.400
C4	-1.544	-0.400
C5	2.885	-0.322
C6	-2.885	-0.322
H7	1.183	1.729
H8	-1.183	1.729
H9	1.080	-1.388
H10	-1.080	-1.388
H11	3.397	0.641
H12	-3.397	0.641
H13	3.508	-1.215
H14	-3.508	-1.215

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3541	1.4498	2.5069	2.4594	3.7232	1.0923	2.0971	2.1866	2.7762	2.7226	4.0758	3.4521	4.6278
C2	1.3541		2.5069	1.4498	3.7232	2.4594	2.0971	1.0923	2.7762	2.1866	4.0758	2.7226	4.6278	3.4521
C3	1.4498	2.5069		3.0890	1.3429	4.4302	2.1598	3.4606	1.0910	2.8045	2.1251	5.0500	2.1254	5.1175
C4	2.5069	1.4498	3.0890		4.4302	1.3429	3.4606	2.1598	2.8045	1.0910	5.0500	2.1251	5.1175	2.1254
C5	2.4594	3.7232	1.3429	4.4302		5.7701	2.6650	4.5562	2.0959	4.1062	1.0905	6.3554	1.0883	6.4549
C6	3.7232	2.4594	4.4302	1.3429	5.7701		4.5562	2.6650	4.1062	2.0959	6.3554	1.0905	6.4549	1.0883
H7	1.0923	2.0971	2.1598	3.4606	2.6650	4.5562		2.3668	3.1186	3.8522	2.4666	4.7079	3.7507	5.5382
H8	2.0971	1.0923	3.4606	2.1598	4.5562	2.6650	2.3668		3.8522	3.1186	4.7079	2.4666	5.5382	3.7507
H9	2.1866	2.7762	1.0910	2.8045	2.0959	4.1062	3.1186	3.8522		2.1608	3.0793	4.9156	2.4336	4.5915
H10	2.7762	2.1866	2.8045	1.0910	4.1062	2.0959	3.8522	3.1186	2.1608		4.9156	3.0793	4.5915	2.4336
H11	2.7226	4.0758	2.1251	5.0500	1.0905	6.3554	2.4666	4.7079	3.0793	4.9156		6.7940	1.8587	7.1498
H12	4.0758	2.7226	5.0500	2.1251	6.3554	1.0905	4.7079	2.4666	4.9156	3.0793	6.7940		7.1498	1.8587
H13	3.4521	4.6278	2.1254	5.1175	1.0883	6.4549	3.7507	5.5382	2.4336	4.5915	1.8587	7.1498		7.0157
H14	4.6278	3.4521	5.1175	2.1254	6.4549	1.0883	5.5382	3.7507	4.5915	2.4336	7.1498	1.8587	7.0157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.750	C1	C2	H8	117.618
C1	C3	C5	123.403	C1	C3	H9	118.076
C2	C1	C3	126.750	C2	C1	H7	117.618
C2	C4	C6	123.403	C2	C4	H10	118.076
C3	C1	H7	115.632	C3	C5	H11	121.346
C3	C5	H13	121.559	C4	C2	H8	115.632
C4	C6	H12	121.346	C4	C6	H14	121.559
C5	C3	H9	118.521	C6	C4	H10	118.521
H11	C5	H13	117.095	H12	C6	H14	117.095

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.864
2	C	0.864
3	C	1.065
4	C	1.065
5	C	0.500
6	C	0.500
7	H	-0.719
8	H	-0.719
9	H	-0.734
10	H	-0.734
11	H	-0.477
12	H	-0.477
13	H	-0.498
14	H	-0.498

<r²>	233.420
(<r²>)^1/2	15.278

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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