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	hartrees
Energy at 0K	-232.063792
Energy at 298.15K	-232.070790
Nuclear repulsion energy	197.035156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3139	11.31
2	A₁	3099	3052	24.37
3	A₁	3088	3042	0.00
4	A₁	3084	3038	5.48
5	A₁	1670	1645	0.03
6	A₁	1603	1579	0.50
7	A₁	1374	1353	0.42
8	A₁	1286	1266	8.12
9	A₁	1237	1218	0.37
10	A₁	1069	1053	2.59
11	A₁	889	876	0.01
12	A₁	385	379	0.01
13	A₁	161	158	0.14
14	A₂	992	977	0.00
15	A₂	937	923	0.00
16	A₂	878	865	0.00
17	A₂	708	697	0.00
18	A₂	318	313	0.00
19	A₂	162	160	0.00
20	B₁	981	966	39.34
21	B₁	885	872	116.26
22	B₁	815	803	0.03
23	B₁	583	575	32.31
24	B₁	109	107	0.83
25	B₂	3186	3138	0.14
26	B₂	3089	3043	0.42
27	B₂	3083	3037	2.16
28	B₂	3074	3028	0.10
29	B₂	1661	1636	21.88
30	B₂	1435	1414	10.02
31	B₂	1330	1310	3.06
32	B₂	1242	1223	0.21
33	B₂	1186	1168	4.29
34	B₂	940	926	5.87
35	B₂	671	661	0.08
36	B₂	334	329	10.80

Atom	y (Å)	z (Å)
C1	0.679	0.763
C2	-0.679	0.763
C3	1.525	-0.394
C4	-1.525	-0.394
C5	2.869	-0.329
C6	-2.869	-0.329
H7	1.198	1.733
H8	-1.198	1.733
H9	1.043	-1.382
H10	-1.043	-1.382
H11	3.384	0.639
H12	-3.384	0.639
H13	3.491	-1.229
H14	-3.491	-1.229

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3583	1.4338	2.4897	2.4470	3.7123	1.0995	2.1124	2.1765	2.7516	2.7082	4.0655	3.4462	4.6217
C2	1.3583		2.4897	1.4338	3.7123	2.4470	2.1124	1.0995	2.7516	2.1765	4.0655	2.7082	4.6217	3.4462
C3	1.4338	2.4897		3.0500	1.3452	4.3942	2.1523	3.4551	1.0993	2.7519	2.1274	5.0171	2.1359	5.0851
C4	2.4897	1.4338	3.0500		4.3942	1.3452	3.4551	2.1523	2.7519	1.0993	5.0171	2.1274	5.0851	2.1359
C5	2.4470	3.7123	1.3452	4.3942		5.7374	2.6543	4.5593	2.1074	4.0513	1.0973	6.3277	1.0939	6.4231
C6	3.7123	2.4470	4.3942	1.3452	5.7374		4.5593	2.6543	4.0513	2.1074	6.3277	1.0973	6.4231	1.0939
H7	1.0995	2.1124	2.1523	3.4551	2.6543	4.5593		2.3952	3.1192	3.8376	2.4452	4.7108	3.7460	5.5458
H8	2.1124	1.0995	3.4551	2.1523	4.5593	2.6543	2.3952		3.8376	3.1192	4.7108	2.4452	5.5458	3.7460
H9	2.1765	2.7516	1.0993	2.7519	2.1074	4.0513	3.1192	3.8376		2.0866	3.0932	4.8675	2.4526	4.5370
H10	2.7516	2.1765	2.7519	1.0993	4.0513	2.1074	3.8376	3.1192	2.0866		4.8675	3.0932	4.5370	2.4526
H11	2.7082	4.0655	2.1274	5.0171	1.0973	6.3277	2.4452	4.7108	3.0932	4.8675		6.7690	1.8711	7.1248
H12	4.0655	2.7082	5.0171	2.1274	6.3277	1.0973	4.7108	2.4452	4.8675	3.0932	6.7690		7.1248	1.8711
H13	3.4462	4.6217	2.1359	5.0851	1.0939	6.4231	3.7460	5.5458	2.4526	4.5370	1.8711	7.1248		6.9822
H14	4.6217	3.4462	5.0851	2.1359	6.4231	1.0939	5.5458	3.7460	4.5370	2.4526	7.1248	1.8711	6.9822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.155	C1	C2	H8	118.134
C1	C3	C5	123.385	C1	C3	H9	117.857
C2	C1	C3	126.155	C2	C1	H7	118.134
C2	C4	C6	123.385	C2	C4	H10	117.857
C3	C1	H7	115.711	C3	C5	H11	120.809
C3	C5	H13	121.910	C4	C2	H8	115.711
C4	C6	H12	120.809	C4	C6	H14	121.910
C5	C3	H9	118.758	C6	C4	H10	118.758
H11	C5	H13	117.281	H12	C6	H14	117.281

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

using model chemistry: LSDA/6-31+G**

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	-0.228
2	C	-0.228
3	C	0.110
4	C	0.110
5	C	-0.499
6	C	-0.499
7	H	0.149
8	H	0.149
9	H	0.138
10	H	0.138
11	H	0.164
12	H	0.164
13	H	0.166
14	H	0.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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