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	hartrees
Energy at 0K	-232.051330
Energy at 298.15K	-232.058620
Nuclear repulsion energy	196.933460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3123	22.69
2	A₁	3211	3066	19.04
3	A₁	3195	3050	5.35
4	A₁	3180	3036	1.71
5	A₁	1713	1635	0.01
6	A₁	1655	1580	0.01
7	A₁	1491	1423	0.20
8	A₁	1397	1334	3.76
9	A₁	1335	1274	0.73
10	A₁	1140	1089	2.48
11	A₁	909	868	0.16
12	A₁	412	393	0.00
13	A₁	173	165	0.02
14	A₂	1061	1012	0.00
15	A₂	1015	969	0.00
16	A₂	966	922	0.00
17	A₂	750	716	0.00
18	A₂	335	320	0.00
19	A₂	151	144	0.00
20	B₁	1051	1003	36.95
21	B₁	973	929	151.61
22	B₁	860	821	3.44
23	B₁	611	583	41.39
24	B₁	103	98	0.37
25	B₂	3271	3122	0.31
26	B₂	3196	3051	0.55
27	B₂	3180	3036	6.28
28	B₂	3173	3029	0.17
29	B₂	1705	1628	9.62
30	B₂	1534	1464	10.01
31	B₂	1441	1375	0.16
32	B₂	1356	1295	0.32
33	B₂	1243	1187	3.54
34	B₂	995	950	5.70
35	B₂	715	683	0.29
36	B₂	364	348	10.50

Atom	y (Å)	z (Å)
C1	0.675	0.765
C2	-0.675	0.765
C3	1.539	-0.402
C4	-1.539	-0.402
C5	2.876	-0.325
C6	-2.876	-0.325
H7	1.187	1.725
H8	-1.187	1.725
H9	1.067	-1.380
H10	-1.067	-1.380
H11	3.388	0.633
H12	-3.388	0.633
H13	3.499	-1.212
H14	-3.499	-1.212

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3501	1.4518	2.5026	2.4560	3.7145	1.0874	2.0947	2.1805	2.7633	2.7158	4.0648	3.4468	4.6182
C2	1.3501		2.5026	1.4518	3.7145	2.4560	2.0947	1.0874	2.7633	2.1805	4.0648	2.7158	4.6182	3.4468
C3	1.4518	2.5026		3.0776	1.3392	4.4153	2.1551	3.4571	1.0859	2.7834	2.1185	5.0338	2.1206	5.1021
C4	2.5026	1.4518	3.0776		4.4153	1.3392	3.4571	2.1551	2.7834	1.0859	5.0338	2.1185	5.1021	2.1206
C5	2.4560	3.7145	1.3392	4.4153		5.7516	2.6556	4.5506	2.0938	4.0815	1.0859	6.3362	1.0835	6.4358
C6	3.7145	2.4560	4.4153	1.3392	5.7516		4.5506	2.6556	4.0815	2.0938	6.3362	1.0859	6.4358	1.0835
H7	1.0874	2.0947	2.1551	3.4571	2.6556	4.5506		2.3742	3.1066	3.8364	2.4565	4.7033	3.7369	5.5297
H8	2.0947	1.0874	3.4571	2.1551	4.5506	2.6556	2.3742		3.8364	3.1066	4.7033	2.4565	5.5297	3.7369
H9	2.1805	2.7633	1.0859	2.7834	2.0938	4.0815	3.1066	3.8364		2.1341	3.0716	4.8881	2.4374	4.5688
H10	2.7633	2.1805	2.7834	1.0859	4.0815	2.0938	3.8364	3.1066	2.1341		4.8881	3.0716	4.5688	2.4374
H11	2.7158	4.0648	2.1185	5.0338	1.0859	6.3362	2.4565	4.7033	3.0716	4.8881		6.7753	1.8477	7.1289
H12	4.0648	2.7158	5.0338	2.1185	6.3362	1.0859	4.7033	2.4565	4.8881	3.0716	6.7753		7.1289	1.8477
H13	3.4468	4.6182	2.1206	5.1021	1.0835	6.4358	3.7369	5.5297	2.4374	4.5688	1.8477	7.1289		6.9972
H14	4.6182	3.4468	5.1021	2.1206	6.4358	1.0835	5.5297	3.7369	4.5688	2.4374	7.1289	1.8477	6.9972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.509	C1	C2	H8	118.093
C1	C3	C5	123.227	C1	C3	H9	117.742
C2	C1	C3	126.509	C2	C1	H7	118.093
C2	C4	C6	123.227	C2	C4	H10	117.742
C3	C1	H7	115.398	C3	C5	H11	121.403
C3	C5	H13	121.804	C4	C2	H8	115.398
C4	C6	H12	121.403	C4	C6	H14	121.804
C5	C3	H9	119.031	C6	C4	H10	119.031
H11	C5	H13	116.793	H12	C6	H14	116.793

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

using model chemistry: mPW1PW91/3-21G

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	-0.219
2	C	-0.219
3	C	-0.234
4	C	-0.234
5	C	-0.418
6	C	-0.418
7	H	0.219
8	H	0.219
9	H	0.222
10	H	0.222
11	H	0.213
12	H	0.213
13	H	0.218
14	H	0.218

<r²>	231.664
(<r²>)^1/2	15.221

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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