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	hartrees
Energy at 0K	-232.611359
Energy at 298.15K	-232.617460
HF Energy	-231.810358
Nuclear repulsion energy	189.336259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3027	0.00
2	A_g	3161	3004	0.00
3	A_g	3067	2915	0.00
4	A_g	2167	2059	0.00
5	A_g	1532	1456	0.00
6	A_g	1440	1368	0.00
7	A_g	1395	1326	0.00
8	A_g	1139	1082	0.00
9	A_g	1078	1024	0.00
10	A_g	763	725	0.00
11	A_g	497	472	0.00
12	A_g	189	180	0.00
13	A_u	3139	2983	32.74
14	A_u	1518	1443	17.93
15	A_u	1066	1013	0.10
16	A_u	840	798	49.17
17	A_u	313	297	0.00
18	A_u	143	136	0.52
19	A_u	111	106	3.49
20	B_g	3139	2983	0.00
21	B_g	1518	1443	0.00
22	B_g	1063	1010	0.00
23	B_g	678	644	0.00
24	B_g	436	414	0.00
25	B_g	135	129	0.00
26	B_u	3186	3027	31.33
27	B_u	3162	3005	6.89
28	B_u	3067	2915	59.90
29	B_u	1700	1615	8.35
30	B_u	1522	1446	24.27
31	B_u	1439	1368	10.71
32	B_u	1303	1238	13.76
33	B_u	1131	1075	4.22
34	B_u	957	909	28.08
35	B_u	532	505	10.06
36	B_u	105	100	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	0.637	0.000
C2	0.004	-0.637	0.000
C3	0.004	1.964	0.000
C4	-0.004	-1.964	0.000
C5	-1.233	2.820	0.000
C6	1.233	-2.820	0.000
H7	0.964	2.483	0.000
H8	-0.964	-2.483	0.000
H9	-2.136	2.208	0.000
H10	2.136	-2.208	0.000
H11	-1.251	3.469	0.881
H12	-1.251	3.469	-0.881
H13	1.251	-3.469	0.881
H14	1.251	-3.469	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2741	1.3270	2.6010	2.5046	3.6711	2.0843	3.2643	2.6480	3.5597	3.2178	3.2178	4.3834	4.3834
C2	1.2741		2.6010	1.3270	3.6711	2.5046	3.2643	2.0843	3.5597	2.6480	4.3834	4.3834	3.2178	3.2178
C3	1.3270	2.6010		3.9280	1.5036	4.9388	1.0914	4.5510	2.1536	4.6849	2.1489	2.1489	5.6439	5.6439
C4	2.6010	1.3270	3.9280		4.9388	1.5036	4.5510	1.0914	4.6849	2.1536	5.6439	5.6439	2.1489	2.1489
C5	2.5046	3.6711	1.5036	4.9388		6.1544	2.2222	5.3093	1.0910	6.0514	1.0949	1.0949	6.8188	6.8188
C6	3.6711	2.5046	4.9388	1.5036	6.1544		5.3093	2.2222	6.0514	1.0910	6.8188	6.8188	1.0949	1.0949
H7	2.0843	3.2643	1.0914	4.5510	2.2222	5.3093		5.3270	3.1120	4.8348	2.5799	2.5799	6.0241	6.0241
H8	3.2643	2.0843	4.5510	1.0914	5.3093	2.2222	5.3270		4.8348	3.1120	6.0241	6.0241	2.5799	2.5799
H9	2.6480	3.5597	2.1536	4.6849	1.0910	6.0514	3.1120	4.8348		6.1436	1.7751	1.7751	6.6692	6.6692
H10	3.5597	2.6480	4.6849	2.1536	6.0514	1.0910	4.8348	3.1120	6.1436		6.6692	6.6692	1.7751	1.7751
H11	3.2178	4.3834	2.1489	5.6439	1.0949	6.8188	2.5799	6.0241	1.7751	6.6692		1.7619	7.3763	7.5838
H12	3.2178	4.3834	2.1489	5.6439	1.0949	6.8188	2.5799	6.0241	1.7751	6.6692	1.7619		7.5838	7.3763
H13	4.3834	3.2178	5.6439	2.1489	6.8188	1.0949	6.0241	2.5799	6.6692	1.7751	7.3763	7.5838		1.7619
H14	4.3834	3.2178	5.6439	2.1489	6.8188	1.0949	6.0241	2.5799	6.6692	1.7751	7.5838	7.3763	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.309	C1	C3	C5	124.343
C1	C3	H7	118.730	C2	C1	C3	179.309
C2	C4	C6	124.343	C2	C4	H8	118.730
C3	C5	H9	111.207	C3	C5	H11	110.589
C3	C5	H12	110.589	C4	C6	H10	111.207
C4	C6	H13	110.589	C4	C6	H14	110.589
C5	C3	H7	116.927	C6	C4	H8	116.927
H9	C5	H11	108.595	H9	C5	H12	108.595
H10	C6	H13	108.595	H10	C6	H14	108.595
H11	C5	H12	107.143	H13	C6	H14	107.143

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)

using model chemistry: MP2/6-311G*

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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All results from a given calculation for C6H8 ((E)-hexa-2,3,4-triene)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)