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	hartrees
Energy at 0K	-233.141978
Energy at 298.15K	-233.149100
HF Energy	-233.141978
Nuclear repulsion energy	193.941454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3125	0.00
2	A_g	3179	3036	0.00
3	A_g	3173	3030	0.00
4	A_g	3167	3024	0.00
5	A_g	1718	1640	0.00
6	A_g	1654	1579	0.00
7	A_g	1437	1372	0.00
8	A_g	1329	1268	0.00
9	A_g	1315	1256	0.00
10	A_g	1229	1174	0.00
11	A_g	949	906	0.00
12	A_g	447	427	0.00
13	A_g	349	334	0.00
14	A_u	1054	1006	78.64
15	A_u	964	921	18.23
16	A_u	928	886	89.55
17	A_u	709	677	16.74
18	A_u	255	244	1.68
19	A_u	100	96	0.70
20	B_g	1022	976	0.00
21	B_g	934	892	0.00
22	B_g	900	860	0.00
23	B_g	615	587	0.00
24	B_g	224	213	0.00
25	B_u	3273	3125	20.37
26	B_u	3181	3037	29.78
27	B_u	3177	3033	28.14
28	B_u	3166	3023	1.03
29	B_u	1708	1631	36.23
30	B_u	1469	1403	4.42
31	B_u	1327	1267	4.22
32	B_u	1279	1221	2.17
33	B_u	1172	1119	6.14
34	B_u	984	939	4.42
35	B_u	541	516	6.16
36	B_u	147	140	2.03

Atom	x (Å)	y (Å)
C1	-0.184	0.638
C2	0.184	-0.638
C3	0.184	1.790
C4	-0.184	-1.790
C5	0.414	2.957
C6	-0.414	-2.957
H7	1.175	-0.869
H8	-1.175	0.869
H9	1.711	1.386
H10	-1.711	-1.386
H11	1.122	3.672
H12	-1.122	-3.672
H13	0.568	-3.235
H14	-0.568	3.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3280	1.2096	2.4281	2.3944	3.6018	2.0296	1.0176	2.0377	2.5355	3.3038	4.4113	3.9455	2.6255
C2	1.3280		2.4281	1.2096	3.6018	2.3944	1.0176	2.0296	2.5355	2.0377	4.4113	3.3038	2.6255	3.9455
C3	1.2096	2.4281		3.5991	1.1888	4.7842	2.8381	1.6417	1.5798	3.6987	2.1031	5.6166	5.0400	1.6290
C4	2.4281	1.2096	3.5991		4.7842	1.1888	1.6417	2.8381	3.6987	1.5798	5.6166	2.1031	1.6290	5.0400
C5	2.3944	3.6018	1.1888	4.7842		5.9707	3.9009	2.6231	2.0372	4.8346	1.0072	6.8046	6.1938	1.0201
C6	3.6018	2.3944	4.7842	1.1888	5.9707		2.6231	3.9009	4.8346	2.0372	6.8046	1.0072	1.0201	6.1938
H7	2.0296	1.0176	2.8381	1.6417	3.9009	2.6231		2.9235	2.3182	2.9323	4.5421	3.6242	2.4427	4.4593
H8	1.0176	2.0296	1.6417	2.8381	2.6231	3.9009	2.9235		2.9323	2.3182	3.6242	4.5421	4.4593	2.4427
H9	2.0377	2.5355	1.5798	3.6987	2.0372	4.8346	2.3182	2.9323		4.4044	2.3612	5.7980	4.7608	2.9348
H10	2.5355	2.0377	3.6987	1.5798	4.8346	2.0372	2.9323	2.3182	4.4044		5.7980	2.3612	2.9348	4.7608
H11	3.3038	4.4113	2.1031	5.6166	1.0072	6.8046	4.5421	3.6242	2.3612	5.7980		7.6802	6.9300	1.7453
H12	4.4113	3.3038	5.6166	2.1031	6.8046	1.0072	3.6242	4.5421	5.7980	2.3612	7.6802		1.7453	6.9300
H13	3.9455	2.6255	5.0400	1.6290	6.1938	1.0201	2.4427	4.4593	4.7608	2.9348	6.9300	1.7453		6.5694
H14	2.6255	3.9455	1.6290	5.0400	1.0201	6.1938	4.4593	2.4427	2.9348	4.7608	1.7453	6.9300	6.5694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	146.177	C1	C2	H7	119.242
C1	C3	C5	173.413	C1	C3	H9	92.903
C2	C1	C3	146.177	C2	C1	H8	119.242
C2	C4	C6	173.413	C2	C4	H10	92.903
C3	C1	H8	94.581	C3	C5	H11	146.441
C3	C5	H14	94.722	C4	C2	H7	94.581
C4	C6	H12	146.441	C4	C6	H13	94.722
C5	C3	H9	93.684	C6	C4	H10	93.684
H11	C5	H14	118.837	H12	C6	H13	118.837

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

using model chemistry: HSEh1PBE/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	-0.174
2	C	-0.174
3	C	-0.047
4	C	-0.047
5	C	-0.388
6	C	-0.388
7	H	0.146
8	H	0.146
9	H	0.150
10	H	0.150
11	H	0.159
12	H	0.159
13	H	0.153
14	H	0.153

	x	y	z
x	10.655	5.002	0.000
y	5.002	23.681	0.000
z	0.000	0.000	6.652

<r²>	256.723
(<r²>)^1/2	16.023

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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