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	hartrees
Energy at 0K	-232.639749
Energy at 298.15K	-232.647392
HF Energy	-231.826250
Nuclear repulsion energy	196.285560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3333	3135	22.35
2	A₁	3259	3066	15.88
3	A₁	3234	3042	18.56
4	A₁	3228	3036	0.41
5	A₁	1718	1616	0.00
6	A₁	1633	1536	0.24
7	A₁	1464	1377	0.72
8	A₁	1368	1287	4.16
9	A₁	1308	1230	0.61
10	A₁	1120	1054	0.72
11	A₁	913	859	0.07
12	A₁	395	372	0.03
13	A₁	170	160	0.09
14	A₂	1006	946	0.00
15	A₂	917	863	0.00
16	A₂	884	831	0.00
17	A₂	658	619	0.00
18	A₂	291	274	0.00
19	B₁	1011	951	61.52
20	B₁	892	839	84.38
21	B₁	812	764	10.11
22	B₁	583	548	35.25
23	B₁	75	70	0.49
24	B₂	3332	3135	0.24
25	B₂	3245	3052	1.24
26	B₂	3227	3036	8.12
27	B₂	3213	3022	0.21
28	B₂	1695	1594	9.63
29	B₂	1522	1431	6.26
30	B₂	1409	1326	0.13
31	B₂	1328	1249	0.46
32	B₂	1236	1163	2.18
33	B₂	983	924	2.87
34	B₂	690	649	0.23
35	B₂	350	329	8.20

Atom	y (Å)	z (Å)
C1	0.680	0.762
C2	-0.680	0.762
C3	1.545	-0.406
C4	-1.545	-0.406
C5	2.891	-0.318
C6	-2.891	-0.318
H7	1.184	1.724
H8	-1.184	1.724
H9	1.089	-1.390
H10	-1.089	-1.390
H11	3.390	0.643
H12	-3.390	0.643
H13	3.514	-1.202
H14	-3.514	-1.202

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3591	1.4537	2.5124	2.4612	3.7304	1.0864	2.0972	2.1902	2.7851	2.7133	4.0716	3.4481	4.6305
C2	1.3591		2.5124	1.4537	3.7304	2.4612	2.0972	1.0864	2.7851	2.1902	4.0716	2.7133	4.6305	3.4481
C3	1.4537	2.5124		3.0896	1.3492	4.4368	2.1607	3.4618	1.0841	2.8113	2.1229	5.0454	2.1238	5.1211
C4	2.5124	1.4537	3.0896		4.4368	1.3492	3.4618	2.1607	2.8113	1.0841	5.0454	2.1229	5.1211	2.1238
C5	2.4612	3.7304	1.3492	4.4368		5.7822	2.6619	4.5581	2.0968	4.1217	1.0831	6.3545	1.0809	6.4659
C6	3.7304	2.4612	4.4368	1.3492	5.7822		4.5581	2.6619	4.1217	2.0968	6.3545	1.0831	6.4659	1.0809
H7	1.0864	2.0972	2.1607	3.4618	2.6619	4.5581		2.3677	3.1153	3.8550	2.4570	4.7001	3.7402	5.5344
H8	2.0972	1.0864	3.4618	2.1607	4.5581	2.6619	2.3677		3.8550	3.1153	4.7001	2.4570	5.5344	3.7402
H9	2.1902	2.7851	1.0841	2.8113	2.0968	4.1217	3.1153	3.8550		2.1776	3.0707	4.9188	2.4326	4.6068
H10	2.7851	2.1902	2.8113	1.0841	4.1217	2.0968	3.8550	3.1153	2.1776		4.9188	3.0707	4.6068	2.4326
H11	2.7133	4.0716	2.1229	5.0454	1.0831	6.3545	2.4570	4.7001	3.0707	4.9188		6.7805	1.8487	7.1465
H12	4.0716	2.7133	5.0454	2.1229	6.3545	1.0831	4.7001	2.4570	4.9188	3.0707	6.7805		7.1465	1.8487
H13	3.4481	4.6305	2.1238	5.1211	1.0809	6.4659	3.7402	5.5344	2.4326	4.6068	1.8487	7.1465		7.0283
H14	4.6305	3.4481	5.1211	2.1238	6.4659	1.0809	5.5344	3.7402	4.6068	2.4326	7.1465	1.8487	7.0283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.529	C1	C2	H8	117.659
C1	C3	C5	122.786	C1	C3	H9	118.596
C2	C1	C3	126.529	C2	C1	H7	117.659
C2	C4	C6	122.786	C2	C4	H10	118.596
C3	C1	H7	115.812	C3	C5	H11	121.186
C3	C5	H13	121.452	C4	C2	H8	115.812
C4	C6	H12	121.186	C4	C6	H14	121.452
C5	C3	H9	118.618	C6	C4	H10	118.618
H11	C5	H13	117.362	H12	C6	H14	117.362

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

using model chemistry: MP2/6-31+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	ESP
1	C	-0.160	-0.174
2	C	-0.160	-0.174
3	C	-0.175	0.021
4	C	-0.175	0.021
5	C	-0.210	-0.472
6	C	-0.210	-0.472
7	H	0.139	0.135
8	H	0.139	0.135
9	H	0.132	0.116
10	H	0.132	0.116
11	H	0.135	0.199
12	H	0.135	0.199
13	H	0.140	0.175
14	H	0.140	0.175

<r²>	234.362
(<r²>)^1/2	15.309

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

using model chemistry: MP2/6-31+G**

States and conformations

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