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	hartrees
Energy at 0K	-233.390188
Energy at 298.15K	-233.397379
HF Energy	-233.390188
Nuclear repulsion energy	197.499826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3107	25.15
2	A₁	3204	3063	13.63
3	A₁	3186	3046	12.74
4	A₁	3158	3019	1.90
5	A₁	1749	1672	0.00
6	A₁	1663	1589	0.39
7	A₁	1453	1389	0.22
8	A₁	1398	1337	3.82
9	A₁	1309	1251	0.85
10	A₁	1123	1074	0.32
11	A₁	903	863	0.09
12	A₁	405	387	0.04
13	A₁	190	182	0.11
14	A₂	1043	998	0.00
15	A₂	1001	957	0.00
16	A₂	954	912	0.00
17	A₂	748	715	0.00
18	A₂	334	320	0.00
19	A₂	131	126	0.00
20	B₁	1030	985	19.24
21	B₁	960	918	110.71
22	B₁	850	813	2.74
23	B₁	601	575	30.24
24	B₁	71	68	0.25
25	B₂	3249	3106	0.01
26	B₂	3186	3046	0.12
27	B₂	3165	3026	1.74
28	B₂	3157	3018	8.76
29	B₂	1720	1644	18.68
30	B₂	1500	1434	12.07
31	B₂	1405	1343	0.26
32	B₂	1334	1275	0.72
33	B₂	1223	1169	2.02
34	B₂	972	930	4.30
35	B₂	696	666	0.32
36	B₂	357	341	12.70

Atom	y (Å)	z (Å)
C1	0.669	0.763
C2	-0.669	0.763
C3	1.539	-0.405
C4	-1.539	-0.405
C5	2.866	-0.320
C6	-2.866	-0.320
H7	1.179	1.720
H8	-1.179	1.720
H9	1.074	-1.383
H10	-1.074	-1.383
H11	3.373	0.638
H12	-3.373	0.638
H13	3.490	-1.203
H14	-3.490	-1.203

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3380	1.4560	2.4979	2.4496	3.6974	1.0851	2.0814	2.1838	2.7647	2.7065	4.0436	3.4387	4.6005
C2	1.3380		2.4979	1.4560	3.6974	2.4496	2.0814	1.0851	2.7647	2.1838	4.0436	2.7065	4.6005	3.4387
C3	1.4560	2.4979		3.0788	1.3296	4.4065	2.1553	3.4503	1.0837	2.7908	2.1090	5.0214	2.1081	5.0927
C4	2.4979	1.4560	3.0788		4.4065	1.3296	3.4503	2.1553	2.7908	1.0837	5.0214	2.1090	5.0927	2.1081
C5	2.4496	3.6974	1.3296	4.4065		5.7326	2.6479	4.5307	2.0838	4.0814	1.0837	6.3121	1.0814	6.4176
C6	3.6974	2.4496	4.4065	1.3296	5.7326		4.5307	2.6479	4.0814	2.0838	6.3121	1.0837	6.4176	1.0814
H7	1.0851	2.0814	2.1553	3.4503	2.6479	4.5307		2.3578	3.1055	3.8352	2.4462	4.6784	3.7271	5.5090
H8	2.0814	1.0851	3.4503	2.1553	4.5307	2.6479	2.3578		3.8352	3.1055	4.6784	2.4462	5.5090	3.7271
H9	2.1838	2.7647	1.0837	2.7908	2.0838	4.0814	3.1055	3.8352		2.1483	3.0608	4.8846	2.4228	4.5679
H10	2.7647	2.1838	2.7908	1.0837	4.0814	2.0838	3.8352	3.1055	2.1483		4.8846	3.0608	4.5679	2.4228
H11	2.7065	4.0436	2.1090	5.0214	1.0837	6.3121	2.4462	4.6784	3.0608	4.8846		6.7452	1.8452	7.1056
H12	4.0436	2.7065	5.0214	2.1090	6.3121	1.0837	4.6784	2.4462	4.8846	3.0608	6.7452		7.1056	1.8452
H13	3.4387	4.6005	2.1081	5.0927	1.0814	6.4176	3.7271	5.5090	2.4228	4.5679	1.8452	7.1056		6.9805
H14	4.6005	3.4387	5.0927	2.1081	6.4176	1.0814	5.5090	3.7271	4.5679	2.4228	7.1056	1.8452	6.9805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.711	C1	C2	H8	118.028
C1	C3	C5	123.069	C1	C3	H9	117.863
C2	C1	C3	126.711	C2	C1	H7	118.028
C2	C4	C6	123.069	C2	C4	H10	117.863
C3	C1	H7	115.260	C3	C5	H11	121.495
C3	C5	H13	121.594	C4	C2	H8	115.260
C4	C6	H12	121.495	C4	C6	H14	121.594
C5	C3	H9	119.068	C6	C4	H10	119.068
H11	C5	H13	116.911	H12	C6	H14	116.911

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.107
2	C	-0.107
3	C	-0.066
4	C	-0.066
5	C	-0.291
6	C	-0.291
7	H	0.113
8	H	0.113
9	H	0.126
10	H	0.126
11	H	0.111
12	H	0.111
13	H	0.114
14	H	0.114

<r²>	230.961
(<r²>)^1/2	15.197

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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