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	hartrees
Energy at 0K	-233.351141
Energy at 298.15K	-233.358320
Nuclear repulsion energy	197.141035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3119	19.94
2	A₁	3199	3054	22.48
3	A₁	3187	3042	8.30
4	A₁	3173	3029	2.39
5	A₁	1721	1643	0.01
6	A₁	1652	1577	0.08
7	A₁	1440	1374	0.52
8	A₁	1345	1284	3.85
9	A₁	1291	1233	0.54
10	A₁	1100	1050	0.80
11	A₁	901	860	0.02
12	A₁	392	375	0.05
13	A₁	162	155	0.14
14	A₂	1052	1005	0.00
15	A₂	993	948	0.00
16	A₂	941	898	0.00
17	A₂	745	711	0.00
18	A₂	335	319	0.00
19	A₂	155	148	0.00
20	B₁	1040	993	25.27
21	B₁	943	901	77.42
22	B₁	860	821	1.84
23	B₁	612	584	20.02
24	B₁	103	98	0.21
25	B₂	3267	3119	0.00
26	B₂	3188	3043	0.58
27	B₂	3173	3029	7.07
28	B₂	3165	3022	0.02
29	B₂	1707	1629	10.11
30	B₂	1491	1423	8.75
31	B₂	1390	1327	0.13
32	B₂	1306	1247	1.08
33	B₂	1218	1163	2.97
34	B₂	968	924	4.72
35	B₂	688	657	0.19
36	B₂	345	329	11.98

Atom	y (Å)	z (Å)
C1	0.674	0.754
C2	-0.674	0.754
C3	1.546	-0.400
C4	-1.546	-0.400
C5	2.879	-0.317
C6	-2.879	-0.317
H7	1.179	1.717
H8	-1.179	1.717
H9	1.085	-1.384
H10	-1.085	-1.384
H11	3.385	0.643
H12	-3.385	0.643
H13	3.507	-1.200
H14	-3.507	-1.200

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3475	1.4464	2.5015	2.4516	3.7108	1.0875	2.0882	2.1767	2.7680	2.7139	4.0606	3.4412	4.6144
C2	1.3475		2.5015	1.4464	3.7108	2.4516	2.0882	1.0875	2.7680	2.1767	4.0606	2.7139	4.6144	3.4412
C3	1.4464	2.5015		3.0914	1.3361	4.4257	2.1484	3.4505	1.0862	2.8084	2.1150	5.0402	2.1177	5.1152
C4	2.5015	1.4464	3.0914		4.4257	1.3361	3.4505	2.1484	2.8084	1.0862	5.0402	2.1150	5.1152	2.1177
C5	2.4516	3.7108	1.3361	4.4257		5.7584	2.6507	4.5394	2.0875	4.1051	1.0854	6.3377	1.0831	6.4466
C6	3.7108	2.4516	4.4257	1.3361	5.7584		4.5394	2.6507	4.1051	2.0875	6.3377	1.0854	6.4466	1.0831
H7	1.0875	2.0882	2.1484	3.4505	2.6507	4.5394		2.3582	3.1019	3.8391	2.4535	4.6890	3.7314	5.5193
H8	2.0882	1.0875	3.4505	2.1484	4.5394	2.6507	2.3582		3.8391	3.1019	4.6890	2.4535	5.5193	3.7314
H9	2.1767	2.7680	1.0862	2.8084	2.0875	4.1051	3.1019	3.8391		2.1697	3.0661	4.9083	2.4288	4.5952
H10	2.7680	2.1767	2.8084	1.0862	4.1051	2.0875	3.8391	3.1019	2.1697		4.9083	3.0661	4.5952	2.4288
H11	2.7139	4.0606	2.1150	5.0402	1.0854	6.3377	2.4535	4.6890	3.0661	4.9083		6.7707	1.8470	7.1342
H12	4.0606	2.7139	5.0402	2.1150	6.3377	1.0854	4.6890	2.4535	4.9083	3.0661	6.7707		7.1342	1.8470
H13	3.4412	4.6144	2.1177	5.1152	1.0831	6.4466	3.7314	5.5193	2.4288	4.5952	1.8470	7.1342		7.0133
H14	4.6144	3.4412	5.1152	2.1177	6.4466	1.0831	5.5193	3.7314	4.5952	2.4288	7.1342	1.8470	7.0133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.074	C1	C2	H8	117.691
C1	C3	C5	123.502	C1	C3	H9	117.820
C2	C1	C3	127.074	C2	C1	H7	117.691
C2	C4	C6	123.502	C2	C4	H10	117.820
C3	C1	H7	115.235	C3	C5	H11	121.367
C3	C5	H13	121.830	C4	C2	H8	115.235
C4	C6	H12	121.367	C4	C6	H14	121.830
C5	C3	H9	118.678	C6	C4	H10	118.678
H11	C5	H13	116.803	H12	C6	H14	116.803

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

using model chemistry: mPW1PW91/6-31G(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	-0.110
2	C	-0.110
3	C	-0.043
4	C	-0.043
5	C	-0.380
6	C	-0.380
7	H	0.123
8	H	0.123
9	H	0.124
10	H	0.124
11	H	0.139
12	H	0.139
13	H	0.146
14	H	0.146

<r²>	231.755
(<r²>)^1/2	15.224

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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