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	hartrees
Energy at 0K	-231.043740
Energy at 298.15K	-231.050880
HF Energy	-230.511454
Nuclear repulsion energy	195.267093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3111	27.94
2	A₁	3193	3048	13.89
3	A₁	3169	3025	8.41
4	A₁	3164	3020	8.87
5	A₁	1681	1604	0.03
6	A₁	1621	1547	0.10
7	A₁	1495	1427	0.08
8	A₁	1404	1340	2.63
9	A₁	1337	1277	0.74
10	A₁	1144	1092	1.32
11	A₁	886	845	0.04
12	A₁	407	389	0.00
13	A₁	176	168	0.02
14	A₂	1027	980	0.00
15	A₂	960	916	0.00
16	A₂	940	897	0.00
17	A₂	720	687	0.00
18	A₂	326	311	0.00
19	A₂	125	120	0.00
20	B₁	1030	983	53.26
21	B₁	941	898	90.79
22	B₁	831	794	8.11
23	B₁	591	564	37.31
24	B₁	90	86	0.15
25	B₂	3259	3110	0.66
26	B₂	3178	3033	0.76
27	B₂	3167	3022	9.14
28	B₂	3141	2998	0.55
29	B₂	1667	1591	3.52
30	B₂	1547	1476	4.80
31	B₂	1448	1382	0.22
32	B₂	1364	1302	0.15
33	B₂	1232	1176	2.07
34	B₂	985	940	3.23
35	B₂	706	674	0.40
36	B₂	366	349	6.27

Atom	y (Å)	z (Å)
C1	0.680	0.774
C2	-0.680	0.774
C3	1.554	-0.408
C4	-1.554	-0.408
C5	2.902	-0.327
C6	-2.902	-0.327
H7	1.193	1.737
H8	-1.193	1.737
H9	1.086	-1.391
H10	-1.086	-1.391
H11	3.415	0.633
H12	-3.415	0.633
H13	3.531	-1.212
H14	-3.531	-1.212

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3595	1.4706	2.5276	2.4804	3.7475	1.0913	2.1060	2.2030	2.7939	2.7385	4.0968	3.4746	4.6553
C2	1.3595		2.5276	1.4706	3.7475	2.4804	2.1060	1.0913	2.7939	2.2030	4.0968	2.7385	4.6553	3.4746
C3	1.4706	2.5276		3.1085	1.3505	4.4573	2.1755	3.4858	1.0886	2.8172	2.1318	5.0767	2.1336	5.1480
C4	2.5276	1.4706	3.1085		4.4573	1.3505	3.4858	2.1755	2.8172	1.0886	5.0767	2.1318	5.1480	2.1336
C5	2.4804	3.7475	1.3505	4.4573		5.8046	2.6798	4.5863	2.1050	4.1278	1.0880	6.3894	1.0854	6.4936
C6	3.7475	2.4804	4.4573	1.3505	5.8046		4.5863	2.6798	4.1278	2.1050	6.3894	1.0880	6.4936	1.0854
H7	1.0913	2.1060	2.1755	3.4858	2.6798	4.5863		2.3864	3.1299	3.8704	2.4807	4.7383	3.7631	5.5689
H8	2.1060	1.0913	3.4858	2.1755	4.5863	2.6798	2.3864		3.8704	3.1299	4.7383	2.4807	5.5689	3.7631
H9	2.2030	2.7939	1.0886	2.8172	2.1050	4.1278	3.1299	3.8704		2.1720	3.0852	4.9347	2.4512	4.6201
H10	2.7939	2.2030	2.8172	1.0886	4.1278	2.1050	3.8704	3.1299	2.1720		4.9347	3.0852	4.6201	2.4512
H11	2.7385	4.0968	2.1318	5.0767	1.0880	6.3894	2.4807	4.7383	3.0852	4.9347		6.8292	1.8486	7.1861
H12	4.0968	2.7385	5.0767	2.1318	6.3894	1.0880	4.7383	2.4807	4.9347	3.0852	6.8292		7.1861	1.8486
H13	3.4746	4.6553	2.1336	5.1480	1.0854	6.4936	3.7631	5.5689	2.4512	4.6201	1.8486	7.1861		7.0613
H14	4.6553	3.4746	5.1480	2.1336	6.4936	1.0854	5.5689	3.7631	4.6201	2.4512	7.1861	1.8486	7.0613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.488	C1	C2	H8	118.069
C1	C3	C5	123.038	C1	C3	H9	118.039
C2	C1	C3	126.488	C2	C1	H7	118.069
C2	C4	C6	123.038	C2	C4	H10	118.039
C3	C1	H7	115.443	C3	C5	H11	121.539
C3	C5	H13	121.920	C4	C2	H8	115.443
C4	C6	H12	121.539	C4	C6	H14	121.920
C5	C3	H9	118.923	C6	C4	H10	118.923
H11	C5	H13	116.540	H12	C6	H14	116.540

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

using model chemistry: MP2/3-21G

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	-0.188	-0.176
2	C	-0.188	-0.176
3	C	-0.211	-0.015
4	C	-0.211	-0.015
5	C	-0.350	-0.436
6	C	-0.350	-0.436
7	H	0.190	0.142
8	H	0.190	0.142
9	H	0.193	0.124
10	H	0.193	0.124
11	H	0.180	0.188
12	H	0.180	0.188
13	H	0.186	0.173
14	H	0.186	0.173

<r²>	236.070
(<r²>)^1/2	15.365

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

using model chemistry: MP2/3-21G

States and conformations

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