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	hartrees
Energy at 0K	-233.281065
Energy at 298.15K	-233.288229
Nuclear repulsion energy	196.534608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3138	20.20
2	A₁	3192	3068	21.62
3	A₁	3181	3057	8.08
4	A₁	3159	3037	2.76
5	A₁	1724	1657	0.00
6	A₁	1649	1585	0.27
7	A₁	1415	1360	0.54
8	A₁	1329	1277	3.97
9	A₁	1278	1228	0.50
10	A₁	1092	1050	0.75
11	A₁	901	866	0.03
12	A₁	392	377	0.04
13	A₁	163	157	0.08
14	A₂	1040	1000	0.00
15	A₂	982	944	0.00
16	A₂	926	890	0.00
17	A₂	734	706	0.00
18	A₂	332	319	0.00
19	A₂	157	151	0.00
20	B₁	1023	984	28.13
21	B₁	929	893	71.04
22	B₁	849	816	1.84
23	B₁	604	581	21.26
24	B₁	104	100	0.23
25	B₂	3264	3137	0.01
26	B₂	3177	3054	0.25
27	B₂	3161	3038	5.05
28	B₂	3157	3034	2.32
29	B₂	1706	1640	11.28
30	B₂	1472	1415	8.80
31	B₂	1371	1317	0.34
32	B₂	1285	1235	1.44
33	B₂	1209	1163	2.57
34	B₂	961	924	4.75
35	B₂	684	657	0.18
36	B₂	347	334	11.65

Atom	y (Å)	z (Å)
C1	0.676	0.756
C2	-0.676	0.756
C3	1.548	-0.401
C4	-1.548	-0.401
C5	2.886	-0.317
C6	-2.886	-0.317
H7	1.183	1.725
H8	-1.183	1.725
H9	1.086	-1.391
H10	-1.086	-1.391
H11	3.392	0.651
H12	-3.392	0.651
H13	3.514	-1.208
H14	-3.514	-1.208

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3528	1.4482	2.5069	2.4565	3.7206	1.0937	2.0966	2.1856	2.7776	2.7177	4.0698	3.4508	4.6276
C2	1.3528		2.5069	1.4482	3.7206	2.4565	2.0966	1.0937	2.7776	2.1856	4.0698	2.7177	4.6276	3.4508
C3	1.4482	2.5069		3.0955	1.3411	4.4348	2.1573	3.4606	1.0925	2.8137	2.1234	5.0507	2.1253	5.1255
C4	2.5069	1.4482	3.0955		4.4348	1.3411	3.4606	2.1573	2.8137	1.0925	5.0507	2.1234	5.1255	2.1253
C5	2.4565	3.7206	1.3411	4.4348		5.7725	2.6595	4.5527	2.0963	4.1148	1.0925	6.3526	1.0899	6.4617
C6	3.7206	2.4565	4.4348	1.3411	5.7725		4.5527	2.6595	4.1148	2.0963	6.3526	1.0925	6.4617	1.0899
H7	1.0937	2.0966	2.1573	3.4606	2.6595	4.5527		2.3654	3.1178	3.8546	2.4566	4.6992	3.7468	5.5373
H8	2.0966	1.0937	3.4606	2.1573	4.5527	2.6595	2.3654		3.8546	3.1178	4.6992	2.4566	5.5373	3.7468
H9	2.1856	2.7776	1.0925	2.8137	2.0963	4.1148	3.1178	3.8546		2.1720	3.0804	4.9218	2.4347	4.6034
H10	2.7776	2.1856	2.8137	1.0925	4.1148	2.0963	3.8546	3.1178	2.1720		4.9218	3.0804	4.6034	2.4347
H11	2.7177	4.0698	2.1234	5.0507	1.0925	6.3526	2.4566	4.6992	3.0804	4.9218		6.7842	1.8633	7.1518
H12	4.0698	2.7177	5.0507	2.1234	6.3526	1.0925	4.6992	2.4566	4.9218	3.0804	6.7842		7.1518	1.8633
H13	3.4508	4.6276	2.1253	5.1255	1.0899	6.4617	3.7468	5.5373	2.4347	4.6034	1.8633	7.1518		7.0275
H14	4.6276	3.4508	5.1255	2.1253	6.4617	1.0899	5.5373	3.7468	4.6034	2.4347	7.1518	1.8633	7.0275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.991	C1	C2	H8	117.577
C1	C3	C5	123.406	C1	C3	H9	118.005
C2	C1	C3	126.991	C2	C1	H7	117.577
C2	C4	C6	123.406	C2	C4	H10	118.005
C3	C1	H7	115.432	C3	C5	H11	121.170
C3	C5	H13	121.570	C4	C2	H8	115.432
C4	C6	H12	121.170	C4	C6	H14	121.570
C5	C3	H9	118.589	C6	C4	H10	118.589
H11	C5	H13	117.260	H12	C6	H14	117.260

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

using model chemistry: B1B95/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	0.003
2	C	0.003
3	C	-0.059
4	C	-0.059
5	C	0.016
6	C	0.016
7	H	-0.009
8	H	-0.009
9	H	-0.002
10	H	-0.002
11	H	0.023
12	H	0.023
13	H	0.028
14	H	0.028

<r²>	233.159
(<r²>)^1/2	15.270

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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