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	hartrees
Energy at 0K	-232.066221
Energy at 298.15K	-232.073188
Nuclear repulsion energy	194.137868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3139	0.00
2	A_g	3087	3041	0.00
3	A_g	3075	3029	0.00
4	A_g	3060	3014	0.00
5	A_g	1677	1651	0.00
6	A_g	1612	1588	0.00
7	A_g	1375	1354	0.00
8	A_g	1268	1249	0.00
9	A_g	1261	1242	0.00
10	A_g	1194	1176	0.00
11	A_g	916	902	0.00
12	A_g	440	433	0.00
13	A_g	335	330	0.00
14	A_u	1009	994	76.03
15	A_u	916	903	17.46
16	A_u	874	861	86.44
17	A_u	684	674	17.74
18	A_u	254	250	1.50
19	A_u	102	100	0.87
20	B_g	976	961	0.00
21	B_g	891	877	0.00
22	B_g	864	851	0.00
23	B_g	597	588	0.00
24	B_g	234	230	0.00
25	B_u	3187	3139	10.27
26	B_u	3087	3041	1.76
27	B_u	3076	3030	43.07
28	B_u	3064	3018	3.56
29	B_u	1669	1644	33.25
30	B_u	1406	1385	8.42
31	B_u	1268	1249	6.06
32	B_u	1221	1203	1.44
33	B_u	1157	1140	6.70
34	B_u	952	938	6.67
35	B_u	523	515	6.22
36	B_u	139	137	1.75

Atom	x (Å)	y (Å)
C1	-0.001	0.677
C2	0.001	-0.677
C3	1.183	1.482
C4	-1.183	-1.482
C5	1.183	2.828
C6	-1.183	-2.828
H7	0.967	-1.207
H8	-0.967	1.207
H9	2.142	0.943
H10	-2.142	-0.943
H11	2.112	3.405
H12	-2.112	-3.405
H13	-0.241	-3.391
H14	0.241	3.391

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3548	1.4312	2.4623	2.4547	3.6994	2.1181	1.1019	2.1590	2.6854	3.4504	4.5965	4.0760	2.7248
C2	1.3548		2.4623	1.4312	3.6994	2.4547	1.1019	2.1181	2.6854	2.1590	4.5965	3.4504	2.7248	4.0760
C3	1.4312	2.4623		3.7930	1.3456	4.9170	2.6981	2.1672	1.1008	4.1154	2.1357	5.8947	5.0778	2.1285
C4	2.4623	1.4312	3.7930		4.9170	1.3456	2.1672	2.6981	4.1154	1.1008	5.8947	2.1357	2.1285	5.0778
C5	2.4547	3.6994	1.3456	4.9170		6.1308	4.0407	2.6924	2.1154	5.0273	1.0940	7.0507	6.3805	1.0971
C6	3.6994	2.4547	4.9170	1.3456	6.1308		2.6924	4.0407	5.0273	2.1154	7.0507	1.0940	1.0971	6.3805
H7	2.1181	1.1019	2.6981	2.1672	4.0407	2.6924		3.0929	2.4500	3.1202	4.7524	3.7832	2.4964	4.6552
H8	1.1019	2.1181	2.1672	2.6981	2.6924	4.0407	3.0929		3.1202	2.4500	3.7832	4.7524	4.6552	2.4964
H9	2.1590	2.6854	1.1008	4.1154	2.1154	5.0273	2.4500	3.1202		4.6808	2.4629	6.0831	4.9463	3.0998
H10	2.6854	2.1590	4.1154	1.1008	5.0273	2.1154	3.1202	2.4500	4.6808		6.0831	2.4629	3.0998	4.9463
H11	3.4504	4.5965	2.1357	5.8947	1.0940	7.0507	4.7524	3.7832	2.4629	6.0831		8.0144	7.1928	1.8706
H12	4.5965	3.4504	5.8947	2.1357	7.0507	1.0940	3.7832	4.7524	6.0831	2.4629	8.0144		1.8706	7.1928
H13	4.0760	2.7248	5.0778	2.1285	6.3805	1.0971	2.4964	4.6552	4.9463	3.0998	7.1928	1.8706		6.8001
H14	2.7248	4.0760	2.1285	5.0778	1.0971	6.3805	4.6552	2.4964	3.0998	4.9463	1.8706	7.1928	6.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.185	C1	C2	H7	118.768
C1	C3	C5	124.231	C1	C3	H9	116.406
C2	C1	C3	124.185	C2	C1	H8	118.768
C2	C4	C6	124.231	C2	C4	H10	116.406
C3	C1	H8	117.047	C3	C5	H11	121.860
C3	C5	H14	120.900	C4	C2	H7	117.047
C4	C6	H12	121.860	C4	C6	H13	120.900
C5	C3	H9	119.363	C6	C4	H10	119.363
H11	C5	H14	117.240	H12	C6	H13	117.240

All results from a given calculation for C₆H₈ ((E)-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	-0.185
2	C	-0.185
3	C	-0.028
4	C	-0.028
5	C	-0.412
6	C	-0.412
7	H	0.145
8	H	0.145
9	H	0.151
10	H	0.151
11	H	0.167
12	H	0.167
13	H	0.162
14	H	0.162

	x	y	z
x	11.548	5.533	0.000
y	5.533	24.549	0.000
z	0.000	0.000	6.766

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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