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	hartrees
Energy at 0K	-232.119220
Energy at 298.15K	-232.126480
Nuclear repulsion energy	196.468400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3129	29.11
2	A₁	3183	3072	22.19
3	A₁	3168	3056	7.12
4	A₁	3156	3046	1.28
5	A₁	1689	1630	0.01
6	A₁	1638	1580	0.00
7	A₁	1487	1435	0.17
8	A₁	1392	1343	3.38
9	A₁	1329	1282	0.63
10	A₁	1136	1096	1.47
11	A₁	898	866	0.05
12	A₁	410	395	0.00
13	A₁	171	165	0.03
14	A₂	1054	1017	0.00
15	A₂	1004	969	0.00
16	A₂	953	919	0.00
17	A₂	743	717	0.00
18	A₂	335	323	0.00
19	A₂	153	148	0.00
20	B₁	1043	1006	33.90
21	B₁	958	925	126.89
22	B₁	853	823	2.92
23	B₁	608	586	34.06
24	B₁	102	98	0.28
25	B₂	3242	3128	0.40
26	B₂	3167	3056	0.30
27	B₂	3157	3046	8.99
28	B₂	3145	3035	0.01
29	B₂	1687	1628	9.13
30	B₂	1531	1478	7.80
31	B₂	1440	1390	0.00
32	B₂	1355	1307	0.35
33	B₂	1234	1191	3.52
34	B₂	988	953	4.91
35	B₂	711	686	0.15
36	B₂	364	351	10.07

Atom	y (Å)	z (Å)
C1	0.677	0.766
C2	-0.677	0.766
C3	1.546	-0.401
C4	-1.546	-0.401
C5	2.886	-0.326
C6	-2.886	-0.326
H7	1.187	1.727
H8	-1.187	1.727
H9	1.074	-1.380
H10	-1.074	-1.380
H11	3.400	0.631
H12	-3.400	0.631
H13	3.509	-1.213
H14	-3.509	-1.213

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3532	1.4554	2.5105	2.4641	3.7257	1.0879	2.0969	2.1822	2.7693	2.7270	4.0790	3.4550	4.6295
C2	1.3532		2.5105	1.4554	3.7257	2.4641	2.0969	1.0879	2.7693	2.1822	4.0790	2.7270	4.6295	3.4550
C3	1.4554	2.5105		3.0923	1.3415	4.4324	2.1576	3.4640	1.0865	2.7971	2.1219	5.0529	2.1238	5.1196
C4	2.5105	1.4554	3.0923		4.4324	1.3415	3.4640	2.1576	2.7971	1.0865	5.0529	2.1219	5.1196	2.1238
C5	2.4641	3.7257	1.3415	4.4324		5.7711	2.6638	4.5609	2.0956	4.0976	1.0864	6.3582	1.0841	6.4554
C6	3.7257	2.4641	4.4324	1.3415	5.7711		4.5609	2.6638	4.0976	2.0956	6.3582	1.0864	6.4554	1.0841
H7	1.0879	2.0969	2.1576	3.4640	2.6638	4.5609		2.3749	3.1083	3.8423	2.4691	4.7167	3.7455	5.5402
H8	2.0969	1.0879	3.4640	2.1576	4.5609	2.6638	2.3749		3.8423	3.1083	4.7167	2.4691	5.5402	3.7455
H9	2.1822	2.7693	1.0865	2.7971	2.0956	4.0976	3.1083	3.8423		2.1483	3.0746	4.9054	2.4401	4.5858
H10	2.7693	2.1822	2.7971	1.0865	4.0976	2.0956	3.8423	3.1083	2.1483		4.9054	3.0746	4.5858	2.4401
H11	2.7270	4.0790	2.1219	5.0529	1.0864	6.3582	2.4691	4.7167	3.0746	4.9054		6.8004	1.8472	7.1507
H12	4.0790	2.7270	5.0529	2.1219	6.3582	1.0864	4.7167	2.4691	4.9054	3.0746	6.8004		7.1507	1.8472
H13	3.4550	4.6295	2.1238	5.1196	1.0841	6.4554	3.7455	5.5402	2.4401	4.5858	1.8472	7.1507		7.0172
H14	4.6295	3.4550	5.1196	2.1238	6.4554	1.0841	5.5402	3.7455	4.5858	2.4401	7.1507	1.8472	7.0172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.692	C1	C2	H8	118.006
C1	C3	C5	123.478	C1	C3	H9	117.561
C2	C1	C3	126.692	C2	C1	H7	118.006
C2	C4	C6	123.478	C2	C4	H10	117.561
C3	C1	H7	115.302	C3	C5	H11	121.491
C3	C5	H13	121.865	C4	C2	H8	115.302
C4	C6	H12	121.491	C4	C6	H14	121.865
C5	C3	H9	118.961	C6	C4	H10	118.961
H11	C5	H13	116.645	H12	C6	H14	116.645

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

using model chemistry: B3LYP/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	ESP
1	C	-0.187	-0.189
2	C	-0.187	-0.189
3	C	-0.195	-0.013
4	C	-0.195	-0.013
5	C	-0.368	-0.462
6	C	-0.368	-0.462
7	H	0.186	0.154
8	H	0.186	0.154
9	H	0.189	0.131
10	H	0.189	0.131
11	H	0.185	0.196
12	H	0.185	0.196
13	H	0.190	0.183
14	H	0.190	0.183

<r²>	233.183
(<r²>)^1/2	15.270

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

using model chemistry: B3LYP/3-21G

States and conformations

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