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	hartrees
Energy at 0K	-233.348151
Energy at 298.15K	-233.355284
Nuclear repulsion energy	196.758991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3112	35.25
2	A₁	3171	3053	30.14
3	A₁	3160	3043	10.18
4	A₁	3141	3024	2.33
5	A₁	1706	1642	0.00
6	A₁	1635	1574	0.13
7	A₁	1439	1385	0.44
8	A₁	1348	1298	4.29
9	A₁	1293	1245	0.44
10	A₁	1107	1065	1.09
11	A₁	900	867	0.00
12	A₁	394	380	0.01
13	A₁	162	156	0.08
14	A₂	1034	996	0.00
15	A₂	973	937	0.00
16	A₂	918	884	0.00
17	A₂	732	705	0.00
18	A₂	330	317	0.00
19	A₂	152	146	0.00
20	B₁	1023	985	41.58
21	B₁	922	887	108.92
22	B₁	842	811	1.83
23	B₁	600	578	33.41
24	B₁	102	99	0.41
25	B₂	3232	3112	0.12
26	B₂	3158	3040	0.08
27	B₂	3143	3026	18.20
28	B₂	3137	3020	2.36
29	B₂	1694	1630	15.09
30	B₂	1494	1439	10.19
31	B₂	1392	1340	0.21
32	B₂	1312	1263	0.87
33	B₂	1221	1175	3.04
34	B₂	970	934	4.98
35	B₂	690	664	0.14
36	B₂	350	336	11.85

Atom	y (Å)	z (Å)
C1	0.676	0.755
C2	-0.676	0.755
C3	1.549	-0.399
C4	-1.549	-0.399
C5	2.886	-0.318
C6	-2.886	-0.318
H7	1.177	1.722
H8	-1.177	1.722
H9	1.091	-1.386
H10	-1.091	-1.386
H11	3.398	0.641
H12	-3.398	0.641
H13	3.511	-1.204
H14	-3.511	-1.204

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3511	1.4476	2.5064	2.4567	3.7193	1.0891	2.0899	2.1809	2.7758	2.7246	4.0749	3.4465	4.6223
C2	1.3511		2.5064	1.4476	3.7193	2.4567	2.0899	1.0891	2.7758	2.1809	4.0749	2.7246	4.6223	3.4465
C3	1.4476	2.5064		3.0983	1.3389	4.4355	2.1531	3.4543	1.0878	2.8186	2.1212	5.0552	2.1205	5.1237
C4	2.5064	1.4476	3.0983		4.4355	1.3389	3.4543	2.1531	2.8186	1.0878	5.0552	2.1212	5.1237	2.1205
C5	2.4567	3.7193	1.3389	4.4355		5.7712	2.6603	4.5462	2.0883	4.1177	1.0871	6.3562	1.0849	6.4576
C6	3.7193	2.4567	4.4355	1.3389	5.7712		4.5462	2.6603	4.1177	2.0883	6.3562	1.0871	6.4576	1.0849
H7	1.0891	2.0899	2.1531	3.4543	2.6603	4.5462		2.3549	3.1087	3.8475	2.4693	4.7011	3.7425	5.5265
H8	2.0899	1.0891	3.4543	2.1531	4.5462	2.6603	2.3549		3.8475	3.1087	4.7011	2.4693	5.5265	3.7425
H9	2.1809	2.7758	1.0878	2.8186	2.0883	4.1177	3.1087	3.8475		2.1822	3.0707	4.9253	2.4266	4.6056
H10	2.7758	2.1809	2.8186	1.0878	4.1177	2.0883	3.8475	3.1087	2.1822		4.9253	3.0707	4.6056	2.4266
H11	2.7246	4.0749	2.1212	5.0552	1.0871	6.3562	2.4693	4.7011	3.0707	4.9253		6.7956	1.8490	7.1509
H12	4.0749	2.7246	5.0552	2.1212	6.3562	1.0871	4.7011	2.4693	4.9253	3.0707	6.7956		7.1509	1.8490
H13	3.4465	4.6223	2.1205	5.1237	1.0849	6.4576	3.7425	5.5265	2.4266	4.6056	1.8490	7.1509		7.0217
H14	4.6223	3.4465	5.1237	2.1205	6.4576	1.0849	5.5265	3.7425	4.6056	2.4266	7.1509	1.8490	7.0217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.120	C1	C2	H8	117.442
C1	C3	C5	123.636	C1	C3	H9	117.977
C2	C1	C3	127.120	C2	C1	H7	117.442
C2	C4	C6	123.636	C2	C4	H10	117.977
C3	C1	H7	115.438	C3	C5	H11	121.591
C3	C5	H13	121.709	C4	C2	H8	115.438
C4	C6	H12	121.591	C4	C6	H14	121.709
C5	C3	H9	118.387	C6	C4	H10	118.387
H11	C5	H13	116.700	H12	C6	H14	116.700

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

using model chemistry: B3PW91/6-311G*

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	-0.209
2	C	-0.209
3	C	-0.192
4	C	-0.192
5	C	-0.441
6	C	-0.441
7	H	0.201
8	H	0.201
9	H	0.206
10	H	0.206
11	H	0.216
12	H	0.216
13	H	0.219
14	H	0.219

<r²>	233.104
(<r²>)^1/2	15.268

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

using model chemistry: B3PW91/6-311G*

States and conformations

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